Entering Link 1 = C:\G09W\l1.exe PID= 2516. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 13-Feb-2010 ****************************************** %chk=F:\3rd Year Computational Lab\Module 3\Cope Rearrangement\Reactants and Pro ducts\khaiming_react_gauche_try.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- khaiming_react_gauche_try ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.50821 -1.17972 0.01485 H -1.04894 -0.71569 -0.83289 H -2.5646 -1.01233 -0.01566 C -0.92971 -0.57457 1.30742 H -1.12488 0.47729 1.32726 H 0.12668 -0.74196 1.33792 C -1.59071 -1.24242 2.52752 H -1.71069 -0.69362 3.43819 C -1.22731 -2.69361 -0.01371 H -1.09933 -3.19644 -0.94949 C -1.14222 -3.38899 1.14637 H -1.2702 -2.88616 2.08215 H -0.94705 -4.44085 1.12653 C -2.02044 -2.52521 2.44781 H -2.47971 -2.98923 3.29554 H -1.90047 -3.07401 1.53714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,16) 0.9093 estimate D2E/DX2 ! ! R15 R(12,14) 0.9093 estimate D2E/DX2 ! ! R16 R(12,16) 0.8541 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(9,11,16) 97.9188 estimate D2E/DX2 ! ! A22 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A23 A(13,11,16) 120.0388 estimate D2E/DX2 ! ! A24 A(11,12,14) 129.562 estimate D2E/DX2 ! ! A25 A(7,14,12) 97.9188 estimate D2E/DX2 ! ! A26 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A27 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A28 A(12,14,15) 120.0388 estimate D2E/DX2 ! ! A29 A(15,14,16) 120.0 estimate D2E/DX2 ! ! A30 A(11,16,14) 129.5619 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 60.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -30.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 150.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,9,11) -90.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -150.0 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 30.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -150.0 estimate D2E/DX2 ! ! D17 D(1,4,7,14) 30.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -30.0 estimate D2E/DX2 ! ! D19 D(5,4,7,14) 150.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 90.0 estimate D2E/DX2 ! ! D21 D(6,4,7,14) -90.0 estimate D2E/DX2 ! ! D22 D(4,7,14,12) 48.402 estimate D2E/DX2 ! ! D23 D(4,7,14,15) -179.9999 estimate D2E/DX2 ! ! D24 D(4,7,14,16) -0.0001 estimate D2E/DX2 ! ! D25 D(8,7,14,12) -131.598 estimate D2E/DX2 ! ! D26 D(8,7,14,15) 0.0001 estimate D2E/DX2 ! ! D27 D(8,7,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(1,9,11,12) 0.0 estimate D2E/DX2 ! ! D29 D(1,9,11,13) -180.0 estimate D2E/DX2 ! ! D30 D(1,9,11,16) 48.4021 estimate D2E/DX2 ! ! D31 D(10,9,11,12) -180.0 estimate D2E/DX2 ! ! D32 D(10,9,11,13) 0.0 estimate D2E/DX2 ! ! D33 D(10,9,11,16) -131.5979 estimate D2E/DX2 ! ! D34 D(9,11,12,14) 69.8752 estimate D2E/DX2 ! ! D35 D(13,11,12,14) -110.1248 estimate D2E/DX2 ! ! D36 D(9,11,16,14) -119.0337 estimate D2E/DX2 ! ! D37 D(13,11,16,14) 109.3936 estimate D2E/DX2 ! ! D38 D(11,12,14,7) -119.0337 estimate D2E/DX2 ! ! D39 D(11,12,14,15) 109.3936 estimate D2E/DX2 ! ! D40 D(7,14,16,11) 69.8753 estimate D2E/DX2 ! ! D41 D(15,14,16,11) -110.1249 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508210 -1.179717 0.014846 2 1 0 -1.048940 -0.715694 -0.832888 3 1 0 -2.564596 -1.012333 -0.015662 4 6 0 -0.929707 -0.574575 1.307416 5 1 0 -1.124876 0.477288 1.327257 6 1 0 0.126680 -0.741958 1.337924 7 6 0 -1.590712 -1.242421 2.527520 8 1 0 -1.710686 -0.693617 3.438190 9 6 0 -1.227313 -2.693613 -0.013710 10 1 0 -1.099328 -3.196440 -0.949491 11 6 0 -1.142220 -3.388991 1.146366 12 1 0 -1.270205 -2.886164 2.082147 13 1 0 -0.947051 -4.440853 1.126525 14 6 0 -2.020444 -2.525208 2.447809 15 1 0 -2.479715 -2.989231 3.295543 16 1 0 -1.900471 -3.074011 1.537138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 2.514809 3.444314 2.732978 1.540000 2.148263 8 H 3.463607 4.322095 3.572092 2.272510 2.483995 9 C 1.540000 2.148263 2.148263 2.514809 3.444314 10 H 2.272510 2.483995 2.790944 3.463607 4.322095 11 C 2.509019 3.327561 3.003658 2.827019 3.870547 12 H 2.691159 3.641061 3.096368 2.461624 3.450187 13 H 3.490808 4.210284 3.959267 3.870547 4.925447 14 C 2.827019 3.870547 2.941697 2.509019 3.327561 15 H 3.870547 4.925447 3.857384 3.490808 4.210284 16 H 2.461624 3.450187 2.665102 2.691159 3.641061 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.790944 1.070000 0.000000 9 C 2.732978 2.948875 4.018613 0.000000 10 H 3.572092 4.018613 5.088185 1.070000 0.000000 11 C 2.941697 2.591620 3.583385 1.355200 2.105120 12 H 2.665102 1.732909 2.615366 2.105120 3.052261 13 H 3.857384 3.550642 4.468637 2.105120 2.425200 14 C 3.003658 1.355200 2.105120 2.591620 3.583385 15 H 3.959267 2.105120 2.425200 3.550642 4.468637 16 H 3.096368 2.105120 3.052261 1.732909 2.615366 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 1.791968 0.909316 2.562744 0.000000 15 H 2.562745 1.716353 3.026698 1.070000 0.000000 16 H 0.909317 0.854141 1.716353 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473950 -0.606854 1.216595 2 1 0 0.295954 -1.198420 2.090247 3 1 0 1.488547 -0.267011 1.216595 4 6 0 -0.473950 0.606854 1.216595 5 1 0 -0.295954 1.198420 2.090247 6 1 0 -1.488547 0.267011 1.216595 7 6 0 -0.217769 1.458267 -0.040810 8 1 0 -0.383653 2.514998 -0.014312 9 6 0 0.217769 -1.458267 -0.040810 10 1 0 0.383653 -2.514998 -0.014312 11 6 0 -0.217769 -0.869117 -1.180886 12 1 0 -0.383653 0.187614 -1.207385 13 1 0 -0.395765 -1.460684 -2.054538 14 6 0 0.217769 0.869117 -1.180886 15 1 0 0.395765 1.460684 -2.054538 16 1 0 0.383653 -0.187614 -1.207385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8731382 4.5373040 2.6292970 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 243.2857621528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.009839230 A.U. after 16 cycles Convg = 0.2464D-08 -V/T = 1.9921 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18653 -11.18526 -11.15849 -11.15833 -11.15564 Alpha occ. eigenvalues -- -11.15549 -1.34979 -1.05997 -1.02743 -0.87233 Alpha occ. eigenvalues -- -0.85747 -0.71851 -0.69770 -0.64903 -0.63376 Alpha occ. eigenvalues -- -0.59606 -0.56357 -0.54261 -0.50728 -0.47484 Alpha occ. eigenvalues -- -0.46132 -0.34354 -0.17398 Alpha virt. eigenvalues -- 0.13213 0.13346 0.26653 0.31142 0.31955 Alpha virt. eigenvalues -- 0.34569 0.34881 0.36352 0.38634 0.40039 Alpha virt. eigenvalues -- 0.40565 0.45173 0.45474 0.50355 0.53253 Alpha virt. eigenvalues -- 0.54805 0.65605 0.85052 0.86573 0.89097 Alpha virt. eigenvalues -- 0.93940 0.98232 1.02345 1.02797 1.05461 Alpha virt. eigenvalues -- 1.05635 1.07861 1.15385 1.15972 1.18150 Alpha virt. eigenvalues -- 1.21545 1.29059 1.30634 1.31128 1.34095 Alpha virt. eigenvalues -- 1.38706 1.39279 1.43418 1.43899 1.45529 Alpha virt. eigenvalues -- 1.53896 1.57538 1.66713 1.69130 1.74944 Alpha virt. eigenvalues -- 1.93982 1.98864 1.99296 2.35162 2.37751 Alpha virt. eigenvalues -- 2.63400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.473727 0.377190 0.391505 0.210389 -0.033481 -0.054040 2 H 0.377190 0.502183 -0.025563 -0.033481 -0.003746 0.000467 3 H 0.391505 -0.025563 0.503203 -0.054040 0.000467 0.002980 4 C 0.210389 -0.033481 -0.054040 5.473727 0.377190 0.391505 5 H -0.033481 -0.003746 0.000467 0.377190 0.502183 -0.025563 6 H -0.054040 0.000467 0.002980 0.391505 -0.025563 0.503203 7 C -0.103940 0.004551 -0.007446 0.309623 -0.040888 -0.057976 8 H 0.002461 -0.000044 0.000196 -0.025382 -0.000976 0.000319 9 C 0.309623 -0.040888 -0.057976 -0.103940 0.004551 -0.007446 10 H -0.025382 -0.000976 0.000319 0.002461 -0.000044 0.000196 11 C -0.131918 0.004917 -0.004262 0.030684 -0.001362 0.011675 12 H -0.013654 0.000388 -0.000915 0.020809 -0.000690 0.004336 13 H 0.002787 -0.000079 0.000050 -0.000568 0.000008 -0.000124 14 C 0.030684 -0.001362 0.011675 -0.131918 0.004917 -0.004262 15 H -0.000568 0.000008 -0.000124 0.002787 -0.000079 0.000050 16 H 0.020809 -0.000690 0.004336 -0.013654 0.000388 -0.000915 7 8 9 10 11 12 1 C -0.103940 0.002461 0.309623 -0.025382 -0.131918 -0.013654 2 H 0.004551 -0.000044 -0.040888 -0.000976 0.004917 0.000388 3 H -0.007446 0.000196 -0.057976 0.000319 -0.004262 -0.000915 4 C 0.309623 -0.025382 -0.103940 0.002461 0.030684 0.020809 5 H -0.040888 -0.000976 0.004551 -0.000044 -0.001362 -0.000690 6 H -0.057976 0.000319 -0.007446 0.000196 0.011675 0.004336 7 C 5.484743 0.412172 0.023437 -0.000165 -0.108051 -0.146137 8 H 0.412172 0.422575 -0.000165 0.000000 -0.000621 -0.002575 9 C 0.023437 -0.000165 5.484743 0.412172 0.526016 -0.005553 10 H -0.000165 0.000000 0.412172 0.422575 -0.041535 0.002209 11 C -0.108051 -0.000621 0.526016 -0.041535 6.670533 0.656749 12 H -0.146137 -0.002575 -0.005553 0.002209 0.656749 0.989372 13 H 0.002212 0.000002 -0.028927 -0.003487 0.337461 -0.033573 14 C 0.526016 -0.041535 -0.108051 -0.000621 -0.797760 -0.481885 15 H -0.028927 -0.003487 0.002212 0.000002 0.025018 0.021145 16 H -0.005553 0.002209 -0.146137 -0.002575 -0.481885 -0.459110 13 14 15 16 1 C 0.002787 0.030684 -0.000568 0.020809 2 H -0.000079 -0.001362 0.000008 -0.000690 3 H 0.000050 0.011675 -0.000124 0.004336 4 C -0.000568 -0.131918 0.002787 -0.013654 5 H 0.000008 0.004917 -0.000079 0.000388 6 H -0.000124 -0.004262 0.000050 -0.000915 7 C 0.002212 0.526016 -0.028927 -0.005553 8 H 0.000002 -0.041535 -0.003487 0.002209 9 C -0.028927 -0.108051 0.002212 -0.146137 10 H -0.003487 -0.000621 0.000002 -0.002575 11 C 0.337461 -0.797760 0.025018 -0.481885 12 H -0.033573 -0.481885 0.021145 -0.459110 13 H 0.400725 0.025018 -0.001514 0.021145 14 C 0.025018 6.670533 0.337461 0.656749 15 H -0.001514 0.337461 0.400725 -0.033573 16 H 0.021145 0.656749 -0.033573 0.989372 Mulliken atomic charges: 1 1 C -0.456191 2 H 0.217125 3 H 0.235596 4 C -0.456191 5 H 0.217125 6 H 0.235596 7 C -0.263671 8 H 0.234849 9 C -0.263671 10 H 0.234849 11 C -0.695659 12 H 0.449084 13 H 0.278866 14 C -0.695659 15 H 0.278866 16 H 0.449084 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003469 4 C -0.003469 7 C -0.028822 9 C -0.028822 11 C 0.032291 14 C 0.032291 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 535.4756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9279 Tot= 0.9279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8225 YY= -37.9558 ZZ= -34.6378 XY= -0.7599 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3505 YY= 0.5163 ZZ= 3.8342 XY= -0.7599 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.1372 XYY= 0.0000 XXY= 0.0000 XXZ= 2.8186 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.7841 XYZ= -1.2487 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.4015 YYYY= -301.5485 ZZZZ= -294.5711 XXXY= 19.8161 XXXZ= 0.0000 YYYX= 13.2332 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.5622 XXZZ= -71.1888 YYZZ= -96.9415 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 10.0547 N-N= 2.432857621528D+02 E-N=-1.024390558078D+03 KE= 2.328571940228D+02 Symmetry A KE= 1.171604606849D+02 Symmetry B KE= 1.156967333378D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020476191 -0.031636793 -0.003412173 2 1 0.000371301 0.003965942 -0.012493752 3 1 -0.012228045 0.003431055 0.001139903 4 6 -0.027348905 -0.007811184 0.024956498 5 1 0.002475265 0.012372768 0.003570443 6 1 0.012405884 -0.002410295 -0.001697387 7 6 -0.012903821 0.036247246 -0.015623938 8 1 0.009351596 -0.004250667 0.004216059 9 6 0.024058227 0.027776774 -0.019342477 10 1 -0.010642956 -0.003161478 -0.000167951 11 6 0.363316552 -0.184902526 -0.262142811 12 1 0.421338559 -0.119447772 -0.024425283 13 1 -0.008924511 -0.004637983 0.010259860 14 6 -0.357661377 0.217362078 0.244415181 15 1 0.005830852 -0.013118989 -0.000561974 16 1 -0.429914812 0.070221824 0.051309801 ------------------------------------------------------------------- Cartesian Forces: Max 0.429914812 RMS 0.134027021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.395527322 RMS 0.064232383 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00575 0.01142 0.01267 0.01460 0.01859 Eigenvalues --- 0.03256 0.03259 0.03846 0.04097 0.04225 Eigenvalues --- 0.05469 0.05494 0.06253 0.08540 0.08672 Eigenvalues --- 0.08722 0.11081 0.12301 0.13454 0.14691 Eigenvalues --- 0.16000 0.16000 0.17771 0.18254 0.19044 Eigenvalues --- 0.25099 0.26898 0.27725 0.27970 0.35218 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.48405 0.51060 Eigenvalues --- 0.52311 0.637441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.77428056D-01 EMin= 5.75366453D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.03020381 RMS(Int)= 0.00093778 Iteration 2 RMS(Cart)= 0.00058121 RMS(Int)= 0.00049185 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00049185 ClnCor: largest displacement from symmetrization is 2.56D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01178 0.00000 0.00749 0.00749 2.02950 R2 2.02201 0.01258 0.00000 0.00800 0.00800 2.03001 R3 2.91018 0.02425 0.00000 0.01619 0.01633 2.92651 R4 2.91018 0.01797 0.00000 0.00211 0.00207 2.91225 R5 2.02201 0.01178 0.00000 0.00749 0.00749 2.02950 R6 2.02201 0.01258 0.00000 0.00800 0.00800 2.03001 R7 2.91018 0.01797 0.00000 0.00211 0.00207 2.91225 R8 2.02201 0.00036 0.00000 0.00023 0.00023 2.02224 R9 2.56096 0.01397 0.00000 0.00799 0.00791 2.56887 R10 2.02201 0.00036 0.00000 0.00023 0.00023 2.02224 R11 2.56096 0.01397 0.00000 0.00799 0.00791 2.56887 R12 2.02201 0.05918 0.00000 0.04794 0.04711 2.06911 R13 2.02201 0.00274 0.00000 0.00174 0.00174 2.02375 R14 1.71836 0.39553 0.00000 0.18708 0.18658 1.90494 R15 1.71836 0.39553 0.00000 0.18708 0.18658 1.90494 R16 1.61409 0.13864 0.00000 0.08137 0.08463 1.69872 R17 2.02201 0.00274 0.00000 0.00174 0.00174 2.02375 R18 2.02201 0.05918 0.00000 0.04794 0.04711 2.06911 A1 1.91063 0.00266 0.00000 0.00023 0.00029 1.91092 A2 1.91063 0.01788 0.00000 0.00921 0.00901 1.91964 A3 1.91063 -0.03134 0.00000 -0.01545 -0.01550 1.89514 A4 1.91063 -0.03266 0.00000 -0.01755 -0.01749 1.89314 A5 1.91063 0.01301 0.00000 0.00421 0.00402 1.91466 A6 1.91063 0.03045 0.00000 0.01936 0.01971 1.93034 A7 1.91063 0.01788 0.00000 0.00921 0.00901 1.91964 A8 1.91063 -0.03266 0.00000 -0.01755 -0.01749 1.89314 A9 1.91063 0.03045 0.00000 0.01936 0.01971 1.93034 A10 1.91063 0.00266 0.00000 0.00023 0.00029 1.91092 A11 1.91063 -0.03134 0.00000 -0.01545 -0.01550 1.89514 A12 1.91063 0.01301 0.00000 0.00421 0.00402 1.91466 A13 2.09440 -0.00263 0.00000 0.00006 0.00012 2.09451 A14 2.09440 0.00757 0.00000 0.00193 0.00180 2.09620 A15 2.09439 -0.00494 0.00000 -0.00199 -0.00194 2.09246 A16 2.09440 -0.00263 0.00000 0.00006 0.00012 2.09451 A17 2.09440 0.00757 0.00000 0.00193 0.00180 2.09620 A18 2.09439 -0.00494 0.00000 -0.00199 -0.00194 2.09246 A19 2.09440 -0.02149 0.00000 -0.00911 -0.00923 2.08516 A20 2.09439 0.02514 0.00000 0.01492 0.01493 2.10932 A21 1.70901 -0.02278 0.00000 -0.00768 -0.00723 1.70177 A22 2.09440 -0.00365 0.00000 -0.00581 -0.00569 2.08870 A23 2.09507 0.00719 0.00000 -0.00260 -0.00243 2.09264 A24 2.26128 -0.00038 0.00000 -0.00298 -0.00168 2.25960 A25 1.70901 -0.02278 0.00000 -0.00768 -0.00723 1.70177 A26 2.09439 0.02514 0.00000 0.01492 0.01493 2.10932 A27 2.09440 -0.02149 0.00000 -0.00911 -0.00923 2.08516 A28 2.09507 0.00719 0.00000 -0.00260 -0.00243 2.09264 A29 2.09440 -0.00365 0.00000 -0.00581 -0.00569 2.08870 A30 2.26128 -0.00038 0.00000 -0.00298 -0.00168 2.25960 D1 1.04720 -0.01385 0.00000 -0.01117 -0.01128 1.03592 D2 -1.04720 -0.00805 0.00000 -0.00634 -0.00637 -1.05356 D3 3.14159 -0.02264 0.00000 -0.01260 -0.01244 3.12915 D4 -1.04720 -0.00805 0.00000 -0.00634 -0.00637 -1.05356 D5 3.14159 -0.00226 0.00000 -0.00151 -0.00146 3.14014 D6 1.04720 -0.01684 0.00000 -0.00777 -0.00753 1.03967 D7 3.14159 -0.02264 0.00000 -0.01260 -0.01244 3.12915 D8 1.04720 -0.01684 0.00000 -0.00777 -0.00753 1.03967 D9 -1.04720 -0.03142 0.00000 -0.01404 -0.01361 -1.06081 D10 -0.52360 -0.01340 0.00000 -0.00897 -0.00893 -0.53253 D11 2.61799 -0.01032 0.00000 -0.00268 -0.00250 2.61550 D12 1.57080 -0.02136 0.00000 -0.01558 -0.01558 1.55521 D13 -1.57080 -0.01829 0.00000 -0.00928 -0.00915 -1.57995 D14 -2.61799 -0.03475 0.00000 -0.02264 -0.02241 -2.64040 D15 0.52360 -0.03167 0.00000 -0.01634 -0.01598 0.50762 D16 -2.61799 -0.03475 0.00000 -0.02264 -0.02241 -2.64040 D17 0.52360 -0.03167 0.00000 -0.01634 -0.01598 0.50762 D18 -0.52360 -0.01340 0.00000 -0.00897 -0.00893 -0.53253 D19 2.61799 -0.01032 0.00000 -0.00268 -0.00250 2.61550 D20 1.57080 -0.02136 0.00000 -0.01558 -0.01558 1.55521 D21 -1.57080 -0.01829 0.00000 -0.00928 -0.00915 -1.57995 D22 0.84478 -0.02469 0.00000 -0.01311 -0.01376 0.83102 D23 -3.14159 -0.01783 0.00000 -0.01307 -0.01312 3.12848 D24 0.00000 -0.01689 0.00000 -0.01424 -0.01366 -0.01366 D25 -2.29682 -0.02161 0.00000 -0.00681 -0.00733 -2.30415 D26 0.00000 -0.01475 0.00000 -0.00678 -0.00669 -0.00669 D27 -3.14159 -0.01381 0.00000 -0.00794 -0.00723 3.13436 D28 0.00000 -0.01689 0.00000 -0.01424 -0.01366 -0.01366 D29 -3.14159 -0.01783 0.00000 -0.01307 -0.01312 3.12848 D30 0.84478 -0.02469 0.00000 -0.01311 -0.01376 0.83102 D31 -3.14159 -0.01381 0.00000 -0.00794 -0.00723 3.13436 D32 0.00000 -0.01475 0.00000 -0.00678 -0.00669 -0.00669 D33 -2.29682 -0.02161 0.00000 -0.00681 -0.00733 -2.30415 D34 1.21955 -0.01386 0.00000 -0.00453 -0.00488 1.21467 D35 -1.92204 -0.01292 0.00000 -0.00570 -0.00542 -1.92746 D36 -2.07753 0.02209 0.00000 0.01542 0.01573 -2.06180 D37 1.90928 0.00355 0.00000 0.00397 0.00377 1.91305 D38 -2.07753 0.02209 0.00000 0.01542 0.01573 -2.06180 D39 1.90928 0.00355 0.00000 0.00397 0.00377 1.91305 D40 1.21955 -0.01386 0.00000 -0.00453 -0.00488 1.21467 D41 -1.92204 -0.01292 0.00000 -0.00570 -0.00542 -1.92746 Item Value Threshold Converged? Maximum Force 0.395527 0.000450 NO RMS Force 0.064232 0.000300 NO Maximum Displacement 0.086344 0.001800 NO RMS Displacement 0.030475 0.001200 NO Predicted change in Energy=-1.540705D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500064 -1.189225 0.010604 2 1 0 -1.040797 -0.723774 -0.841353 3 1 0 -2.560597 -1.020471 -0.017151 4 6 0 -0.939367 -0.573756 1.316403 5 1 0 -1.133553 0.482300 1.337396 6 1 0 0.120942 -0.743798 1.344861 7 6 0 -1.602378 -1.219614 2.548581 8 1 0 -1.706072 -0.660569 3.455155 9 6 0 -1.213214 -2.702463 -0.042394 10 1 0 -1.097494 -3.192478 -0.986668 11 6 0 -1.114179 -3.418380 1.108948 12 1 0 -1.226963 -2.908846 2.071507 13 1 0 -0.927052 -4.472575 1.085835 14 6 0 -2.049553 -2.501943 2.488571 15 1 0 -2.501291 -2.966563 3.341177 16 1 0 -1.946161 -3.065385 1.555454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073965 0.000000 3 H 1.074234 1.754175 0.000000 4 C 1.548642 2.165341 2.146231 0.000000 5 H 2.165341 2.492020 2.475798 1.073965 0.000000 6 H 2.146231 2.475798 3.020311 1.074234 1.754175 7 C 2.540220 3.471726 2.746056 1.541097 2.140859 8 H 3.490966 4.348168 3.593974 2.273683 2.473627 9 C 1.541097 2.140859 2.155267 2.540220 3.471726 10 H 2.273683 2.473627 2.792534 3.490966 4.348168 11 C 2.514836 3.327156 3.018310 2.857532 3.907412 12 H 2.697962 3.646087 3.115611 2.470939 3.470952 13 H 3.502120 4.216693 3.975182 3.905650 4.965552 14 C 2.857532 3.907412 2.955431 2.514836 3.327156 15 H 3.905650 4.965552 3.881902 3.502120 4.216693 16 H 2.470939 3.470952 2.651847 2.697962 3.646087 6 7 8 9 10 6 H 0.000000 7 C 2.155267 0.000000 8 H 2.792534 1.070121 0.000000 9 C 2.746056 3.010555 4.079839 0.000000 10 H 3.593974 4.079839 5.148856 1.070121 0.000000 11 C 2.955431 2.673098 3.668861 1.359387 2.107823 12 H 2.651847 1.795004 2.683053 2.123996 3.074028 13 H 3.881902 3.630075 4.555429 2.118510 2.441919 14 C 3.018310 1.359387 2.107823 2.673098 3.668861 15 H 3.975182 2.118510 2.441919 3.630075 4.555429 16 H 3.115611 2.123996 3.074028 1.795004 2.683053 11 12 13 14 15 11 C 0.000000 12 H 1.094927 0.000000 13 H 1.070923 1.872630 0.000000 14 C 1.902141 1.008051 2.666658 0.000000 15 H 2.666658 1.799808 3.135741 1.070923 0.000000 16 H 1.008051 0.898923 1.799808 1.094927 1.872630 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472558 -0.613402 1.211695 2 1 0 0.300738 -1.209172 2.088586 3 1 0 1.487401 -0.261164 1.210952 4 6 0 -0.472558 0.613402 1.211695 5 1 0 -0.300738 1.209172 2.088586 6 1 0 -1.487401 0.261164 1.210952 7 6 0 -0.225371 1.488311 -0.032659 8 1 0 -0.414151 2.540897 0.007126 9 6 0 0.225371 -1.488311 -0.032659 10 1 0 0.414151 -2.540897 0.007126 11 6 0 -0.225371 -0.923982 -1.184309 12 1 0 -0.422780 0.152554 -1.215378 13 1 0 -0.389834 -1.518633 -2.059648 14 6 0 0.225371 0.923982 -1.184309 15 1 0 0.389834 1.518633 -2.059648 16 1 0 0.422780 -0.152554 -1.215378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8628297 4.3221882 2.5601507 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 240.0979948251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.167611317 A.U. after 14 cycles Convg = 0.7886D-08 -V/T = 1.9940 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016839179 -0.023312602 0.001391401 2 1 -0.000341606 0.004776433 -0.007787836 3 1 -0.009600094 0.000305481 -0.001084019 4 6 -0.022383003 -0.008507817 0.015987169 5 1 0.002694122 0.008726530 0.000413257 6 1 0.009396833 -0.001472153 0.001721191 7 6 -0.017919474 -0.000741914 -0.013880857 8 1 0.013309527 -0.001048857 0.004513530 9 6 0.018894310 0.006337280 0.010824974 10 1 -0.013622949 -0.000750118 -0.003531028 11 6 0.289609224 -0.141032022 -0.234810542 12 1 0.283976693 -0.088879267 -0.035671258 13 1 -0.005216918 -0.006717023 -0.000558544 14 6 -0.279731246 0.197729603 0.203845427 15 1 0.003296952 -0.004303187 0.006577179 16 1 -0.289201553 0.058889634 0.052049954 ------------------------------------------------------------------- Cartesian Forces: Max 0.289609224 RMS 0.102165273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.297103157 RMS 0.048925965 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.58D-01 DEPred=-1.54D-01 R= 1.02D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9969D-01 Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04123557 RMS(Int)= 0.02490347 Iteration 2 RMS(Cart)= 0.02200971 RMS(Int)= 0.00256370 Iteration 3 RMS(Cart)= 0.00061209 RMS(Int)= 0.00240790 Iteration 4 RMS(Cart)= 0.00000162 RMS(Int)= 0.00240790 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00240790 ClnCor: largest displacement from symmetrization is 2.51D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02950 0.00810 0.01499 0.00000 0.01499 2.04449 R2 2.03001 0.00955 0.01600 0.00000 0.01600 2.04601 R3 2.92651 0.01461 0.03266 0.00000 0.03371 2.96022 R4 2.91225 0.01224 0.00415 0.00000 0.00406 2.91631 R5 2.02950 0.00810 0.01499 0.00000 0.01499 2.04449 R6 2.03001 0.00955 0.01600 0.00000 0.01600 2.04601 R7 2.91225 0.01224 0.00415 0.00000 0.00406 2.91631 R8 2.02224 0.00199 0.00046 0.00000 0.00046 2.02269 R9 2.56887 -0.01463 0.01583 0.00000 0.01524 2.58411 R10 2.02224 0.00199 0.00046 0.00000 0.00046 2.02269 R11 2.56887 -0.01463 0.01583 0.00000 0.01524 2.58411 R12 2.06911 0.06025 0.09421 0.00000 0.09117 2.16028 R13 2.02375 0.00571 0.00349 0.00000 0.00349 2.02724 R14 1.90494 0.29710 0.37316 0.00000 0.36995 2.27489 R15 1.90494 0.29710 0.37316 0.00000 0.36995 2.27489 R16 1.69872 0.10106 0.16925 0.00000 0.18426 1.88297 R17 2.02375 0.00571 0.00349 0.00000 0.00349 2.02724 R18 2.06911 0.06025 0.09421 0.00000 0.09117 2.16028 A1 1.91092 0.00191 0.00057 0.00000 0.00091 1.91183 A2 1.91964 0.01247 0.01802 0.00000 0.01678 1.93643 A3 1.89514 -0.02382 -0.03100 0.00000 -0.03138 1.86375 A4 1.89314 -0.02334 -0.03498 0.00000 -0.03467 1.85848 A5 1.91466 0.00923 0.00805 0.00000 0.00695 1.92161 A6 1.93034 0.02373 0.03941 0.00000 0.04164 1.97198 A7 1.91964 0.01247 0.01802 0.00000 0.01678 1.93643 A8 1.89314 -0.02334 -0.03498 0.00000 -0.03467 1.85848 A9 1.93034 0.02373 0.03941 0.00000 0.04164 1.97198 A10 1.91092 0.00191 0.00057 0.00000 0.00091 1.91183 A11 1.89514 -0.02382 -0.03100 0.00000 -0.03138 1.86375 A12 1.91466 0.00923 0.00805 0.00000 0.00695 1.92161 A13 2.09451 -0.00666 0.00023 0.00000 0.00063 2.09514 A14 2.09620 0.00682 0.00360 0.00000 0.00274 2.09894 A15 2.09246 -0.00017 -0.00387 0.00000 -0.00352 2.08894 A16 2.09451 -0.00666 0.00023 0.00000 0.00063 2.09514 A17 2.09620 0.00682 0.00360 0.00000 0.00274 2.09894 A18 2.09246 -0.00017 -0.00387 0.00000 -0.00352 2.08894 A19 2.08516 -0.02107 -0.01847 0.00000 -0.01945 2.06571 A20 2.10932 0.01493 0.02985 0.00000 0.03012 2.13944 A21 1.70177 -0.01538 -0.01447 0.00000 -0.01255 1.68922 A22 2.08870 0.00615 -0.01138 0.00000 -0.01067 2.07803 A23 2.09264 0.01217 -0.00486 0.00000 -0.00402 2.08862 A24 2.25960 0.01749 -0.00337 0.00000 0.00329 2.26289 A25 1.70177 -0.01538 -0.01447 0.00000 -0.01255 1.68922 A26 2.10932 0.01493 0.02985 0.00000 0.03012 2.13944 A27 2.08516 -0.02107 -0.01847 0.00000 -0.01945 2.06571 A28 2.09264 0.01217 -0.00486 0.00000 -0.00402 2.08862 A29 2.08870 0.00615 -0.01138 0.00000 -0.01067 2.07803 A30 2.25960 0.01749 -0.00337 0.00000 0.00329 2.26289 D1 1.03592 -0.01226 -0.02255 0.00000 -0.02317 1.01275 D2 -1.05356 -0.00774 -0.01273 0.00000 -0.01287 -1.06643 D3 3.12915 -0.01876 -0.02488 0.00000 -0.02398 3.10517 D4 -1.05356 -0.00774 -0.01273 0.00000 -0.01287 -1.06643 D5 3.14014 -0.00323 -0.00291 0.00000 -0.00256 3.13758 D6 1.03967 -0.01425 -0.01506 0.00000 -0.01367 1.02599 D7 3.12915 -0.01876 -0.02488 0.00000 -0.02398 3.10517 D8 1.03967 -0.01425 -0.01506 0.00000 -0.01367 1.02599 D9 -1.06081 -0.02527 -0.02722 0.00000 -0.02478 -1.08559 D10 -0.53253 -0.01225 -0.01786 0.00000 -0.01755 -0.55008 D11 2.61550 -0.00934 -0.00500 0.00000 -0.00395 2.61155 D12 1.55521 -0.01885 -0.03116 0.00000 -0.03112 1.52410 D13 -1.57995 -0.01593 -0.01830 0.00000 -0.01752 -1.59746 D14 -2.64040 -0.02703 -0.04482 0.00000 -0.04333 -2.68374 D15 0.50762 -0.02411 -0.03196 0.00000 -0.02973 0.47789 D16 -2.64040 -0.02703 -0.04482 0.00000 -0.04333 -2.68374 D17 0.50762 -0.02411 -0.03196 0.00000 -0.02973 0.47789 D18 -0.53253 -0.01225 -0.01786 0.00000 -0.01755 -0.55008 D19 2.61550 -0.00934 -0.00500 0.00000 -0.00395 2.61155 D20 1.55521 -0.01885 -0.03116 0.00000 -0.03112 1.52410 D21 -1.57995 -0.01593 -0.01830 0.00000 -0.01752 -1.59746 D22 0.83102 -0.02680 -0.02752 0.00000 -0.03072 0.80029 D23 3.12848 -0.01375 -0.02623 0.00000 -0.02639 3.10209 D24 -0.01366 -0.00261 -0.02732 0.00000 -0.02416 -0.03782 D25 -2.30415 -0.02386 -0.01467 0.00000 -0.01719 -2.32134 D26 -0.00669 -0.01081 -0.01338 0.00000 -0.01285 -0.01954 D27 3.13436 0.00032 -0.01447 0.00000 -0.01062 3.12374 D28 -0.01366 -0.00261 -0.02732 0.00000 -0.02416 -0.03782 D29 3.12848 -0.01375 -0.02623 0.00000 -0.02639 3.10209 D30 0.83102 -0.02680 -0.02752 0.00000 -0.03072 0.80029 D31 3.13436 0.00032 -0.01447 0.00000 -0.01062 3.12374 D32 -0.00669 -0.01081 -0.01338 0.00000 -0.01285 -0.01954 D33 -2.30415 -0.02386 -0.01467 0.00000 -0.01719 -2.32134 D34 1.21467 -0.01731 -0.00976 0.00000 -0.01150 1.20317 D35 -1.92746 -0.00631 -0.01083 0.00000 -0.00934 -1.93679 D36 -2.06180 0.01797 0.03146 0.00000 0.03319 -2.02861 D37 1.91305 0.00308 0.00754 0.00000 0.00663 1.91967 D38 -2.06180 0.01797 0.03146 0.00000 0.03319 -2.02861 D39 1.91305 0.00308 0.00754 0.00000 0.00663 1.91967 D40 1.21467 -0.01731 -0.00976 0.00000 -0.01150 1.20317 D41 -1.92746 -0.00631 -0.01083 0.00000 -0.00934 -1.93679 Item Value Threshold Converged? Maximum Force 0.297103 0.000450 NO RMS Force 0.048926 0.000300 NO Maximum Displacement 0.175624 0.001800 NO RMS Displacement 0.061139 0.001200 NO Predicted change in Energy=-1.850598D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482780 -1.209556 0.002623 2 1 0 -1.022330 -0.740679 -0.856819 3 1 0 -2.551640 -1.038582 -0.020894 4 6 0 -0.960049 -0.572934 1.335039 5 1 0 -1.153395 0.491315 1.357171 6 1 0 0.108180 -0.747523 1.360530 7 6 0 -1.625650 -1.173039 2.591403 8 1 0 -1.697792 -0.593350 3.488305 9 6 0 -1.184925 -2.720236 -0.100945 10 1 0 -1.092515 -3.183593 -1.061382 11 6 0 -1.061099 -3.477378 1.031011 12 1 0 -1.146135 -2.956141 2.044877 13 1 0 -0.889705 -4.535970 1.002049 14 6 0 -2.104516 -2.453761 2.572415 15 1 0 -2.541557 -2.919920 3.434114 16 1 0 -2.031884 -3.046193 1.597433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081896 0.000000 3 H 1.082703 1.768136 0.000000 4 C 1.566481 2.199149 2.142087 0.000000 5 H 2.199149 2.537073 2.488922 1.081896 0.000000 6 H 2.142087 2.488922 3.011260 1.082703 1.768136 7 C 2.592976 3.527203 2.774820 1.543243 2.125189 8 H 3.546254 4.399779 3.638923 2.276233 2.452468 9 C 1.543243 2.125189 2.168474 2.592976 3.527203 10 H 2.276233 2.452468 2.795126 3.546254 4.399779 11 C 2.525552 3.324894 3.045643 2.922060 3.983142 12 H 2.708263 3.652867 3.149585 2.493626 3.515387 13 H 3.523581 4.228145 4.005017 3.977623 5.046706 14 C 2.922060 3.983142 2.987960 2.525552 3.324894 15 H 3.977623 5.046706 3.934033 3.523581 4.228145 16 H 2.493626 3.515387 2.630519 2.708263 3.652867 6 7 8 9 10 6 H 0.000000 7 C 2.168474 0.000000 8 H 2.795126 1.070363 0.000000 9 C 2.774820 3.136367 4.203498 0.000000 10 H 3.638923 4.203498 5.270234 1.070363 0.000000 11 C 2.987960 2.839633 3.842042 1.367451 2.113150 12 H 2.630519 1.925636 2.823223 2.159099 3.115037 13 H 3.934033 3.791697 4.730616 2.144910 2.475440 14 C 3.045643 1.367451 2.113150 2.839633 3.842042 15 H 4.005017 2.144910 2.475440 3.791697 4.730616 16 H 3.149585 2.159099 3.115037 1.925636 2.823223 11 12 13 14 15 11 C 0.000000 12 H 1.143173 0.000000 13 H 1.072769 1.910264 0.000000 14 C 2.124250 1.203818 2.877050 0.000000 15 H 2.877050 1.969389 3.354873 1.072769 0.000000 16 H 1.203818 0.996427 1.969389 1.143173 1.910264 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467086 -0.628726 1.200642 2 1 0 0.304395 -1.231474 2.084229 3 1 0 1.483675 -0.256184 1.198558 4 6 0 -0.467086 0.628726 1.200642 5 1 0 -0.304395 1.231474 2.084229 6 1 0 -1.483675 0.256184 1.198558 7 6 0 -0.237400 1.550110 -0.015869 8 1 0 -0.466995 2.593407 0.051178 9 6 0 0.237400 -1.550110 -0.015869 10 1 0 0.466995 -2.593407 0.051178 11 6 0 -0.237400 -1.035254 -1.190351 12 1 0 -0.491998 0.078451 -1.231384 13 1 0 -0.377182 -1.634481 -2.069113 14 6 0 0.237400 1.035254 -1.190351 15 1 0 0.377182 1.634481 -2.069113 16 1 0 0.491998 -0.078451 -1.231384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8527324 3.9237572 2.4231741 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.4179155399 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.370620629 A.U. after 14 cycles Convg = 0.3877D-08 -V/T = 1.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007482303 -0.012947524 0.004257275 2 1 -0.001958369 0.006596554 0.000350978 3 1 -0.003780339 -0.002672579 -0.004878640 4 6 -0.011145805 -0.008080229 0.007226932 5 1 0.003548622 0.002531174 -0.005336044 6 1 0.003605478 0.001668909 0.005426789 7 6 -0.020393103 -0.036416770 -0.015552619 8 1 0.011633382 0.001955643 0.002550502 9 6 0.012138320 -0.010964005 0.041429404 10 1 -0.010954265 0.001942352 -0.004679373 11 6 0.160838077 -0.050940852 -0.131865025 12 1 0.161220729 -0.070030881 -0.057746466 13 1 -0.000835595 -0.004443434 -0.006140967 14 6 -0.147961649 0.124848927 0.091500481 15 1 0.000511666 0.002584143 0.007156410 16 1 -0.163949451 0.054368571 0.066300362 ------------------------------------------------------------------- Cartesian Forces: Max 0.163949451 RMS 0.058667695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.169752087 RMS 0.028008171 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Linear search step of 1.198 exceeds DXMaxT= 0.505 scaled by 0.842 Quartic linear search produced a step of 1.68488. Iteration 1 RMS(Cart)= 0.05563384 RMS(Int)= 0.06234429 Iteration 2 RMS(Cart)= 0.02980462 RMS(Int)= 0.02737436 Iteration 3 RMS(Cart)= 0.02519834 RMS(Int)= 0.00495222 Iteration 4 RMS(Cart)= 0.00067879 RMS(Int)= 0.00487591 Iteration 5 RMS(Cart)= 0.00000352 RMS(Int)= 0.00487591 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00487591 ClnCor: largest displacement from symmetrization is 7.68D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04449 0.00175 0.02525 0.00000 0.02525 2.06974 R2 2.04601 0.00342 0.02696 0.00000 0.02696 2.07298 R3 2.96022 -0.00204 0.05680 0.00000 0.06045 3.02067 R4 2.91631 0.00110 0.00683 0.00000 0.00699 2.92330 R5 2.04449 0.00175 0.02525 0.00000 0.02525 2.06974 R6 2.04601 0.00342 0.02696 0.00000 0.02696 2.07298 R7 2.91631 0.00110 0.00683 0.00000 0.00699 2.92330 R8 2.02269 0.00241 0.00077 0.00000 0.00077 2.02346 R9 2.58411 -0.03815 0.02567 0.00000 0.02359 2.60770 R10 2.02269 0.00241 0.00077 0.00000 0.00077 2.02346 R11 2.58411 -0.03815 0.02567 0.00000 0.02359 2.60770 R12 2.16028 0.00588 0.15361 0.00000 0.14997 2.31025 R13 2.02724 0.00442 0.00588 0.00000 0.00588 2.03312 R14 2.27489 0.16975 0.62331 0.00000 0.61577 2.89066 R15 2.27489 0.16975 0.62331 0.00000 0.61577 2.89066 R16 1.88297 0.05625 0.31045 0.00000 0.33718 2.22016 R17 2.02724 0.00442 0.00588 0.00000 0.00588 2.03312 R18 2.16028 0.00588 0.15361 0.00000 0.14997 2.31025 A1 1.91183 -0.00058 0.00154 0.00000 0.00239 1.91422 A2 1.93643 0.00403 0.02828 0.00000 0.02445 1.96087 A3 1.86375 -0.00762 -0.05287 0.00000 -0.05436 1.80940 A4 1.85848 -0.00712 -0.05841 0.00000 -0.05743 1.80104 A5 1.92161 0.00391 0.01172 0.00000 0.00877 1.93038 A6 1.97198 0.00750 0.07015 0.00000 0.07670 2.04868 A7 1.93643 0.00403 0.02828 0.00000 0.02445 1.96087 A8 1.85848 -0.00712 -0.05841 0.00000 -0.05743 1.80104 A9 1.97198 0.00750 0.07015 0.00000 0.07670 2.04868 A10 1.91183 -0.00058 0.00154 0.00000 0.00239 1.91422 A11 1.86375 -0.00762 -0.05287 0.00000 -0.05436 1.80940 A12 1.92161 0.00391 0.01172 0.00000 0.00877 1.93038 A13 2.09514 -0.01037 0.00106 0.00000 0.00244 2.09758 A14 2.09894 0.00883 0.00462 0.00000 0.00175 2.10069 A15 2.08894 0.00151 -0.00593 0.00000 -0.00488 2.08406 A16 2.09514 -0.01037 0.00106 0.00000 0.00244 2.09758 A17 2.09894 0.00883 0.00462 0.00000 0.00175 2.10069 A18 2.08894 0.00151 -0.00593 0.00000 -0.00488 2.08406 A19 2.06571 -0.01219 -0.03276 0.00000 -0.03626 2.02946 A20 2.13944 0.00459 0.05075 0.00000 0.05237 2.19181 A21 1.68922 -0.00983 -0.02115 0.00000 -0.01941 1.66981 A22 2.07803 0.00758 -0.01798 0.00000 -0.01618 2.06185 A23 2.08862 0.01115 -0.00677 0.00000 -0.00530 2.08333 A24 2.26289 0.01296 0.00555 0.00000 0.01859 2.28148 A25 1.68922 -0.00983 -0.02115 0.00000 -0.01941 1.66981 A26 2.13944 0.00459 0.05075 0.00000 0.05237 2.19181 A27 2.06571 -0.01219 -0.03276 0.00000 -0.03626 2.02946 A28 2.08862 0.01115 -0.00677 0.00000 -0.00530 2.08333 A29 2.07803 0.00758 -0.01798 0.00000 -0.01618 2.06185 A30 2.26289 0.01296 0.00555 0.00000 0.01859 2.28148 D1 1.01275 -0.00896 -0.03905 0.00000 -0.04071 0.97203 D2 -1.06643 -0.00619 -0.02168 0.00000 -0.02196 -1.08839 D3 3.10517 -0.01076 -0.04040 0.00000 -0.03791 3.06726 D4 -1.06643 -0.00619 -0.02168 0.00000 -0.02196 -1.08839 D5 3.13758 -0.00342 -0.00431 0.00000 -0.00321 3.13437 D6 1.02599 -0.00798 -0.02303 0.00000 -0.01916 1.00683 D7 3.10517 -0.01076 -0.04040 0.00000 -0.03791 3.06726 D8 1.02599 -0.00798 -0.02303 0.00000 -0.01916 1.00683 D9 -1.08559 -0.01255 -0.04176 0.00000 -0.03511 -1.12070 D10 -0.55008 -0.00954 -0.02957 0.00000 -0.02848 -0.57856 D11 2.61155 -0.00763 -0.00665 0.00000 -0.00373 2.60782 D12 1.52410 -0.01255 -0.05243 0.00000 -0.05202 1.47208 D13 -1.59746 -0.01064 -0.02952 0.00000 -0.02726 -1.62473 D14 -2.68374 -0.01400 -0.07301 0.00000 -0.06811 -2.75185 D15 0.47789 -0.01209 -0.05009 0.00000 -0.04336 0.43453 D16 -2.68374 -0.01400 -0.07301 0.00000 -0.06811 -2.75185 D17 0.47789 -0.01209 -0.05009 0.00000 -0.04336 0.43453 D18 -0.55008 -0.00954 -0.02957 0.00000 -0.02848 -0.57856 D19 2.61155 -0.00763 -0.00665 0.00000 -0.00373 2.60782 D20 1.52410 -0.01255 -0.05243 0.00000 -0.05202 1.47208 D21 -1.59746 -0.01064 -0.02952 0.00000 -0.02726 -1.62473 D22 0.80029 -0.01704 -0.05177 0.00000 -0.05730 0.74299 D23 3.10209 -0.00761 -0.04446 0.00000 -0.04462 3.05746 D24 -0.03782 0.00057 -0.04071 0.00000 -0.03351 -0.07133 D25 -2.32134 -0.01500 -0.02896 0.00000 -0.03282 -2.35416 D26 -0.01954 -0.00557 -0.02165 0.00000 -0.02014 -0.03969 D27 3.12374 0.00261 -0.01790 0.00000 -0.00903 3.11470 D28 -0.03782 0.00057 -0.04071 0.00000 -0.03351 -0.07133 D29 3.10209 -0.00761 -0.04446 0.00000 -0.04462 3.05746 D30 0.80029 -0.01704 -0.05177 0.00000 -0.05730 0.74299 D31 3.12374 0.00261 -0.01790 0.00000 -0.00903 3.11470 D32 -0.01954 -0.00557 -0.02165 0.00000 -0.02014 -0.03969 D33 -2.32134 -0.01500 -0.02896 0.00000 -0.03282 -2.35416 D34 1.20317 -0.01236 -0.01937 0.00000 -0.02274 1.18043 D35 -1.93679 -0.00447 -0.01573 0.00000 -0.01257 -1.94936 D36 -2.02861 0.00871 0.05592 0.00000 0.05968 -1.96893 D37 1.91967 0.00345 0.01116 0.00000 0.01009 1.92976 D38 -2.02861 0.00871 0.05592 0.00000 0.05968 -1.96893 D39 1.91967 0.00345 0.01116 0.00000 0.01009 1.92976 D40 1.20317 -0.01236 -0.01937 0.00000 -0.02274 1.18043 D41 -1.93679 -0.00447 -0.01573 0.00000 -0.01257 -1.94936 Item Value Threshold Converged? Maximum Force 0.169752 0.000450 NO RMS Force 0.028008 0.000300 NO Maximum Displacement 0.304741 0.001800 NO RMS Displacement 0.104107 0.001200 NO Predicted change in Energy=-7.054486D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451075 -1.248239 -0.008765 2 1 0 -0.985363 -0.771707 -0.878029 3 1 0 -2.534068 -1.074789 -0.028508 4 6 0 -0.998820 -0.574805 1.368575 5 1 0 -1.193772 0.502769 1.389071 6 1 0 0.083006 -0.754952 1.391975 7 6 0 -1.664892 -1.091587 2.665617 8 1 0 -1.686860 -0.476177 3.541596 9 6 0 -1.136744 -2.750382 -0.203180 10 1 0 -1.079852 -3.165328 -1.188641 11 6 0 -0.979671 -3.577312 0.890315 12 1 0 -1.026146 -3.039136 1.987032 13 1 0 -0.833210 -4.642546 0.853709 14 6 0 -2.188281 -2.367234 2.720434 15 1 0 -2.602174 -2.837005 3.595376 16 1 0 -2.159872 -3.009108 1.680351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095259 0.000000 3 H 1.096972 1.792214 0.000000 4 C 1.598472 2.255256 2.135137 0.000000 5 H 2.255256 2.609112 2.508907 1.095259 0.000000 6 H 2.135137 2.508907 2.994853 1.096972 1.792214 7 C 2.687485 3.622363 2.830911 1.546944 2.096066 8 H 3.640980 4.484698 3.717760 2.281479 2.415540 9 C 1.546944 2.096066 2.188752 2.687485 3.622363 10 H 2.281479 2.415540 2.798394 3.640980 4.484698 11 C 2.540698 3.316397 3.085936 3.040419 4.116024 12 H 2.714974 3.653967 3.192943 2.540898 3.595935 13 H 3.556254 4.243285 4.049706 4.103539 5.185642 14 C 3.040419 4.116024 3.057231 2.540698 3.316397 15 H 4.103539 5.185642 4.030208 3.556254 4.243285 16 H 2.540898 3.595935 2.608028 2.714974 3.653967 6 7 8 9 10 6 H 0.000000 7 C 2.188752 0.000000 8 H 2.798394 1.070771 0.000000 9 C 2.830911 3.355673 4.415652 0.000000 10 H 3.717760 4.415652 5.474955 1.070771 0.000000 11 C 3.057231 3.130504 4.140826 1.379933 2.121750 12 H 2.608028 2.159032 3.069522 2.211932 3.178634 13 H 4.030208 4.072348 5.031112 2.188477 2.532627 14 C 3.085936 1.379933 2.121750 3.130504 4.140826 15 H 4.049706 2.188477 2.532627 4.072348 5.031112 16 H 3.192943 2.211932 3.178634 2.159032 3.069522 11 12 13 14 15 11 C 0.000000 12 H 1.222532 0.000000 13 H 1.075879 1.972960 0.000000 14 C 2.504868 1.529669 3.240050 0.000000 15 H 3.240050 2.260860 3.729068 1.075879 0.000000 16 H 1.529669 1.174857 2.260860 1.222532 1.972960 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378431 -0.703966 -1.177602 2 1 0 -0.158862 -1.294847 -2.073281 3 1 0 -1.437676 -0.418777 -1.173743 4 6 0 0.378431 0.703966 -1.177602 5 1 0 0.158862 1.294847 -2.073281 6 1 0 1.437676 0.418777 -1.173743 7 6 0 0.072246 1.676280 -0.014033 8 1 0 0.247613 2.726256 -0.129567 9 6 0 -0.072246 -1.676280 -0.014033 10 1 0 -0.247613 -2.726256 -0.129567 11 6 0 0.378431 -1.193893 1.197746 12 1 0 0.587357 0.009170 1.257510 13 1 0 0.546645 -1.782601 2.082417 14 6 0 -0.378431 1.193893 1.197746 15 1 0 -0.546645 1.782601 2.082417 16 1 0 -0.587357 -0.009170 1.257510 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8708571 3.3402907 2.1993813 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3132032586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.518274943 A.U. after 14 cycles Convg = 0.2690D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008180704 -0.000410660 0.003434628 2 1 -0.005403562 0.010044791 0.012230407 3 1 0.005334675 -0.006643647 -0.010463937 4 6 0.007207271 -0.005176646 -0.000383147 5 1 0.006039223 -0.006396228 -0.014223053 6 1 -0.005334517 0.006644553 0.010463443 7 6 -0.023395102 -0.072975536 -0.016849096 8 1 0.008791874 0.004103144 -0.000295487 9 6 0.005600991 -0.029159039 0.072629409 10 1 -0.007271753 0.004622041 -0.004469731 11 6 0.058310426 0.035527561 -0.027712681 12 1 0.078387720 -0.063533102 -0.085201582 13 1 0.002080654 0.001294388 -0.007700724 14 6 -0.042359404 0.056028060 -0.022289986 15 1 -0.000543136 0.007530653 0.002880970 16 1 -0.079264657 0.058499667 0.087950568 ------------------------------------------------------------------- Cartesian Forces: Max 0.087950568 RMS 0.035194426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070256633 RMS 0.018432533 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 Use linear search instead of GDIIS. Linear search step of 2.014 exceeds DXMaxT= 0.505 scaled by 0.501 Quartic linear search produced a step of 1.00200. Iteration 1 RMS(Cart)= 0.05604349 RMS(Int)= 0.06187771 Iteration 2 RMS(Cart)= 0.03079336 RMS(Int)= 0.02540375 Iteration 3 RMS(Cart)= 0.02469355 RMS(Int)= 0.00408808 Iteration 4 RMS(Cart)= 0.00049162 RMS(Int)= 0.00404440 Iteration 5 RMS(Cart)= 0.00000219 RMS(Int)= 0.00404440 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00404440 ClnCor: largest displacement from symmetrization is 3.74D-14 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06974 -0.00763 0.02530 0.00000 0.02530 2.09504 R2 2.07298 -0.00613 0.02702 0.00000 0.02702 2.09999 R3 3.02067 -0.02179 0.06057 0.00000 0.06511 3.08578 R4 2.92330 -0.00875 0.00701 0.00000 0.00760 2.93090 R5 2.06974 -0.00763 0.02530 0.00000 0.02530 2.09504 R6 2.07298 -0.00613 0.02702 0.00000 0.02702 2.09999 R7 2.92330 -0.00875 0.00701 0.00000 0.00760 2.93090 R8 2.02346 0.00194 0.00077 0.00000 0.00077 2.02424 R9 2.60770 -0.06086 0.02364 0.00000 0.02108 2.62878 R10 2.02346 0.00194 0.00077 0.00000 0.00077 2.02424 R11 2.60770 -0.06086 0.02364 0.00000 0.02108 2.62878 R12 2.31025 -0.06422 0.15027 0.00000 0.14830 2.45855 R13 2.03312 -0.00074 0.00589 0.00000 0.00589 2.03901 R14 2.89066 0.07026 0.61700 0.00000 0.61140 3.50205 R15 2.89066 0.07026 0.61700 0.00000 0.61140 3.50205 R16 2.22016 0.02832 0.33786 0.00000 0.35528 2.57544 R17 2.03312 -0.00074 0.00589 0.00000 0.00589 2.03901 R18 2.31025 -0.06422 0.15027 0.00000 0.14830 2.45855 A1 1.91422 -0.00422 0.00239 0.00000 0.00306 1.91728 A2 1.96087 -0.00490 0.02450 0.00000 0.01996 1.98083 A3 1.80940 0.01082 -0.05447 0.00000 -0.05645 1.75295 A4 1.80104 0.00997 -0.05755 0.00000 -0.05631 1.74473 A5 1.93038 -0.00036 0.00878 0.00000 0.00569 1.93607 A6 2.04868 -0.01186 0.07685 0.00000 0.08411 2.13278 A7 1.96087 -0.00490 0.02450 0.00000 0.01996 1.98083 A8 1.80104 0.00997 -0.05755 0.00000 -0.05631 1.74473 A9 2.04868 -0.01186 0.07685 0.00000 0.08411 2.13278 A10 1.91422 -0.00422 0.00239 0.00000 0.00306 1.91728 A11 1.80940 0.01082 -0.05447 0.00000 -0.05645 1.75295 A12 1.93038 -0.00036 0.00878 0.00000 0.00569 1.93607 A13 2.09758 -0.01495 0.00245 0.00000 0.00434 2.10193 A14 2.10069 0.01457 0.00175 0.00000 -0.00197 2.09871 A15 2.08406 0.00038 -0.00489 0.00000 -0.00369 2.08037 A16 2.09758 -0.01495 0.00245 0.00000 0.00434 2.10193 A17 2.10069 0.01457 0.00175 0.00000 -0.00197 2.09871 A18 2.08406 0.00038 -0.00489 0.00000 -0.00369 2.08037 A19 2.02946 -0.00252 -0.03633 0.00000 -0.04082 1.98864 A20 2.19181 -0.00247 0.05247 0.00000 0.05498 2.24679 A21 1.66981 -0.00745 -0.01945 0.00000 -0.02129 1.64852 A22 2.06185 0.00497 -0.01621 0.00000 -0.01446 2.04739 A23 2.08333 0.00877 -0.00531 0.00000 -0.00450 2.07883 A24 2.28148 0.00138 0.01863 0.00000 0.02717 2.30866 A25 1.66981 -0.00745 -0.01945 0.00000 -0.02129 1.64852 A26 2.19181 -0.00247 0.05247 0.00000 0.05498 2.24679 A27 2.02946 -0.00252 -0.03633 0.00000 -0.04082 1.98864 A28 2.08333 0.00877 -0.00531 0.00000 -0.00450 2.07883 A29 2.06185 0.00497 -0.01621 0.00000 -0.01446 2.04739 A30 2.28148 0.00138 0.01863 0.00000 0.02717 2.30866 D1 0.97203 -0.00662 -0.04079 0.00000 -0.04251 0.92952 D2 -1.08839 -0.00513 -0.02201 0.00000 -0.02227 -1.11066 D3 3.06726 -0.00511 -0.03799 0.00000 -0.03507 3.03219 D4 -1.08839 -0.00513 -0.02201 0.00000 -0.02227 -1.11066 D5 3.13437 -0.00364 -0.00322 0.00000 -0.00202 3.13235 D6 1.00683 -0.00362 -0.01920 0.00000 -0.01482 0.99201 D7 3.06726 -0.00511 -0.03799 0.00000 -0.03507 3.03219 D8 1.00683 -0.00362 -0.01920 0.00000 -0.01482 0.99201 D9 -1.12070 -0.00360 -0.03518 0.00000 -0.02763 -1.14833 D10 -0.57856 -0.00820 -0.02854 0.00000 -0.02720 -0.60576 D11 2.60782 -0.00819 -0.00373 0.00000 -0.00050 2.60732 D12 1.47208 -0.00735 -0.05212 0.00000 -0.05129 1.42079 D13 -1.62473 -0.00733 -0.02732 0.00000 -0.02459 -1.64932 D14 -2.75185 -0.00272 -0.06825 0.00000 -0.06199 -2.81384 D15 0.43453 -0.00270 -0.04344 0.00000 -0.03530 0.39924 D16 -2.75185 -0.00272 -0.06825 0.00000 -0.06199 -2.81384 D17 0.43453 -0.00270 -0.04344 0.00000 -0.03530 0.39924 D18 -0.57856 -0.00820 -0.02854 0.00000 -0.02720 -0.60576 D19 2.60782 -0.00819 -0.00373 0.00000 -0.00050 2.60732 D20 1.47208 -0.00735 -0.05212 0.00000 -0.05129 1.42079 D21 -1.62473 -0.00733 -0.02732 0.00000 -0.02459 -1.64932 D22 0.74299 -0.00573 -0.05742 0.00000 -0.05978 0.68321 D23 3.05746 -0.00277 -0.04471 0.00000 -0.04481 3.01266 D24 -0.07133 -0.00056 -0.03358 0.00000 -0.02740 -0.09874 D25 -2.35416 -0.00532 -0.03289 0.00000 -0.03362 -2.38778 D26 -0.03969 -0.00236 -0.02018 0.00000 -0.01864 -0.05833 D27 3.11470 -0.00014 -0.00905 0.00000 -0.00124 3.11346 D28 -0.07133 -0.00056 -0.03358 0.00000 -0.02740 -0.09874 D29 3.05746 -0.00277 -0.04471 0.00000 -0.04481 3.01266 D30 0.74299 -0.00573 -0.05742 0.00000 -0.05978 0.68321 D31 3.11470 -0.00014 -0.00905 0.00000 -0.00124 3.11346 D32 -0.03969 -0.00236 -0.02018 0.00000 -0.01864 -0.05833 D33 -2.35416 -0.00532 -0.03289 0.00000 -0.03362 -2.38778 D34 1.18043 -0.00759 -0.02279 0.00000 -0.02515 1.15529 D35 -1.94936 -0.00550 -0.01259 0.00000 -0.01044 -1.95980 D36 -1.96893 -0.00021 0.05980 0.00000 0.06250 -1.90643 D37 1.92976 0.00355 0.01011 0.00000 0.01035 1.94012 D38 -1.96893 -0.00021 0.05980 0.00000 0.06250 -1.90643 D39 1.92976 0.00355 0.01011 0.00000 0.01035 1.94012 D40 1.18043 -0.00759 -0.02279 0.00000 -0.02515 1.15529 D41 -1.94936 -0.00550 -0.01259 0.00000 -0.01044 -1.95980 Item Value Threshold Converged? Maximum Force 0.070257 0.000450 NO RMS Force 0.018433 0.000300 NO Maximum Displacement 0.312117 0.001800 NO RMS Displacement 0.105778 0.001200 NO Predicted change in Energy=-1.410889D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416662 -1.293061 -0.016646 2 1 0 -0.942413 -0.806467 -0.892668 3 1 0 -2.513932 -1.118299 -0.036008 4 6 0 -1.042287 -0.581949 1.404837 5 1 0 -1.241779 0.508503 1.419563 6 1 0 0.053454 -0.765491 1.428994 7 6 0 -1.704786 -1.006839 2.741269 8 1 0 -1.680051 -0.354535 3.590571 9 6 0 -1.087283 -2.780216 -0.308824 10 1 0 -1.061462 -3.142339 -1.316607 11 6 0 -0.905902 -3.676759 0.739242 12 1 0 -0.923500 -3.123246 1.916502 13 1 0 -0.781851 -4.747791 0.697635 14 6 0 -2.263121 -2.273940 2.874867 15 1 0 -2.656433 -2.748406 3.760541 16 1 0 -2.269785 -2.966706 1.773660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108648 0.000000 3 H 1.111269 1.816804 0.000000 4 C 1.632926 2.310608 2.128249 0.000000 5 H 2.310608 2.676784 2.526567 1.108648 0.000000 6 H 2.128249 2.526567 2.976941 1.111269 1.816804 7 C 2.787657 3.718448 2.894894 1.550964 2.063381 8 H 3.736605 4.565937 3.798786 2.288208 2.377014 9 C 1.550964 2.063381 2.207198 2.787657 3.718448 10 H 2.288208 2.377014 2.801132 3.736605 4.565937 11 C 2.552304 3.301974 3.119694 3.168511 4.253476 12 H 2.707369 3.641326 3.218942 2.595014 3.679382 13 H 3.584459 4.253102 4.087977 4.233462 5.325537 14 C 3.168511 4.253476 3.141911 2.552304 3.301974 15 H 4.233462 5.325537 4.134167 3.584459 4.253102 16 H 2.595014 3.679382 2.598290 2.707369 3.641326 6 7 8 9 10 6 H 0.000000 7 C 2.207198 0.000000 8 H 2.801132 1.071180 0.000000 9 C 2.894894 3.581794 4.630398 0.000000 10 H 3.798786 4.630398 5.677579 1.071180 0.000000 11 C 3.141911 3.431443 4.445959 1.391090 2.129864 12 H 2.598290 2.402047 3.322746 2.257559 3.236108 13 H 4.134167 4.361534 5.336342 2.231054 2.590913 14 C 3.119694 1.391090 2.129864 3.431443 4.445959 15 H 4.087977 2.231054 2.590913 4.361534 5.336342 16 H 3.218942 2.257559 3.236108 2.402047 3.322746 11 12 13 14 15 11 C 0.000000 12 H 1.301010 0.000000 13 H 1.078995 2.035890 0.000000 14 C 2.893240 1.853205 3.613093 0.000000 15 H 3.613093 2.558132 4.110109 1.078995 0.000000 16 H 1.853205 1.362862 2.558132 1.301010 2.035890 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369785 -0.727922 -1.148054 2 1 0 -0.163657 -1.328349 -2.056953 3 1 0 -1.432686 -0.403676 -1.142994 4 6 0 0.369785 0.727922 -1.148054 5 1 0 0.163657 1.328349 -2.056953 6 1 0 1.432686 0.403676 -1.142994 7 6 0 0.108579 1.787602 -0.046084 8 1 0 0.355397 2.816455 -0.213324 9 6 0 -0.108579 -1.787602 -0.046084 10 1 0 -0.355397 -2.816455 -0.213324 11 6 0 0.369785 -1.398559 1.200890 12 1 0 0.667979 -0.134729 1.281146 13 1 0 0.495669 -1.994382 2.091608 14 6 0 -0.369785 1.398559 1.200890 15 1 0 -0.495669 1.994382 2.091608 16 1 0 -0.667979 0.134729 1.281146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9371961 2.8557698 1.9900294 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4913129337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.546207292 A.U. after 13 cycles Convg = 0.4028D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024298483 0.010006773 -0.001694832 2 1 -0.009349595 0.013805930 0.022702123 3 1 0.013610704 -0.010031496 -0.015595679 4 6 0.026055371 0.000077407 -0.003812596 5 1 0.009291470 -0.014139558 -0.022519914 6 1 -0.013385870 0.011321995 0.014890879 7 6 -0.028606917 -0.099247593 -0.013703243 8 1 0.007212690 0.005551818 -0.002714715 9 6 0.003234008 -0.046387742 0.093241288 10 1 -0.005038287 0.006928812 -0.004101522 11 6 0.016183552 0.076432296 0.015246615 12 1 0.036403414 -0.058996903 -0.094231292 13 1 0.003265301 0.006316062 -0.008244223 14 6 0.002417145 0.030331920 -0.073555384 15 1 -0.000278831 0.010825671 -0.001117653 16 1 -0.036715672 0.057204606 0.095210147 ------------------------------------------------------------------- Cartesian Forces: Max 0.099247593 RMS 0.037138555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.095006696 RMS 0.021161956 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 Use linear search instead of GDIIS. Eigenvalues --- 0.00464 0.00877 0.01386 0.01491 0.02068 Eigenvalues --- 0.02863 0.02987 0.03324 0.03571 0.03687 Eigenvalues --- 0.04345 0.05181 0.05484 0.06821 0.10471 Eigenvalues --- 0.10546 0.11466 0.12647 0.13045 0.13891 Eigenvalues --- 0.15729 0.15920 0.15977 0.18017 0.19252 Eigenvalues --- 0.22265 0.26797 0.27358 0.28101 0.29248 Eigenvalues --- 0.37179 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.39414 0.50691 Eigenvalues --- 0.52402 0.535271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.41966976D-02 EMin= 4.64478153D-03 Quartic linear search produced a step of -0.12760. Iteration 1 RMS(Cart)= 0.05699596 RMS(Int)= 0.00194803 Iteration 2 RMS(Cart)= 0.00176281 RMS(Int)= 0.00104044 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00104044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104044 ClnCor: largest displacement from symmetrization is 2.16D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09504 -0.01588 -0.00323 -0.02711 -0.03034 2.06470 R2 2.09999 -0.01475 -0.00345 -0.02422 -0.02767 2.07232 R3 3.08578 -0.03267 -0.00831 -0.06862 -0.07681 3.00897 R4 2.93090 -0.01110 -0.00097 -0.03054 -0.03078 2.90012 R5 2.09504 -0.01588 -0.00323 -0.02711 -0.03034 2.06470 R6 2.09999 -0.01475 -0.00345 -0.02422 -0.02767 2.07232 R7 2.93090 -0.01110 -0.00097 -0.03054 -0.03078 2.90012 R8 2.02424 0.00139 -0.00010 0.00343 0.00333 2.02757 R9 2.62878 -0.07647 -0.00269 -0.11540 -0.11786 2.51092 R10 2.02424 0.00139 -0.00010 0.00343 0.00333 2.02757 R11 2.62878 -0.07647 -0.00269 -0.11540 -0.11786 2.51092 R12 2.45855 -0.09501 -0.01892 -0.17327 -0.19232 2.26623 R13 2.03901 -0.00558 -0.00075 -0.00883 -0.00958 2.02942 R14 3.50205 0.02383 -0.07801 0.13243 0.05259 3.55464 R15 3.50205 0.02383 -0.07801 0.13243 0.05259 3.55464 R16 2.57544 0.01852 -0.04533 0.09239 0.05004 2.62548 R17 2.03901 -0.00558 -0.00075 -0.00883 -0.00958 2.02942 R18 2.45855 -0.09501 -0.01892 -0.17327 -0.19232 2.26623 A1 1.91728 -0.00711 -0.00039 -0.02663 -0.02554 1.89174 A2 1.98083 -0.01235 -0.00255 -0.07011 -0.07083 1.91001 A3 1.75295 0.02365 0.00720 0.07902 0.08389 1.83684 A4 1.74473 0.02069 0.00718 0.07938 0.08695 1.83168 A5 1.93607 -0.00352 -0.00073 -0.02080 -0.01969 1.91638 A6 2.13278 -0.02299 -0.01073 -0.04912 -0.06046 2.07233 A7 1.98083 -0.01235 -0.00255 -0.07011 -0.07083 1.91001 A8 1.74473 0.02069 0.00718 0.07938 0.08695 1.83168 A9 2.13278 -0.02299 -0.01073 -0.04912 -0.06046 2.07233 A10 1.91728 -0.00711 -0.00039 -0.02663 -0.02554 1.89174 A11 1.75295 0.02365 0.00720 0.07902 0.08389 1.83684 A12 1.93607 -0.00352 -0.00073 -0.02080 -0.01969 1.91638 A13 2.10193 -0.01945 -0.00055 -0.06094 -0.06170 2.04022 A14 2.09871 0.02055 0.00025 0.05346 0.05396 2.15267 A15 2.08037 -0.00100 0.00047 0.00802 0.00845 2.08882 A16 2.10193 -0.01945 -0.00055 -0.06094 -0.06170 2.04022 A17 2.09871 0.02055 0.00025 0.05346 0.05396 2.15267 A18 2.08037 -0.00100 0.00047 0.00802 0.00845 2.08882 A19 1.98864 0.00099 0.00521 -0.00757 -0.00266 1.98598 A20 2.24679 -0.00479 -0.00702 -0.01028 -0.01681 2.22998 A21 1.64852 -0.00603 0.00272 -0.03161 -0.02879 1.61973 A22 2.04739 0.00379 0.00184 0.01752 0.01913 2.06653 A23 2.07883 0.00830 0.00057 0.02968 0.03071 2.10954 A24 2.30866 -0.00197 -0.00347 -0.00393 -0.00615 2.30251 A25 1.64852 -0.00603 0.00272 -0.03161 -0.02879 1.61973 A26 2.24679 -0.00479 -0.00702 -0.01028 -0.01681 2.22998 A27 1.98864 0.00099 0.00521 -0.00757 -0.00266 1.98598 A28 2.07883 0.00830 0.00057 0.02968 0.03071 2.10954 A29 2.04739 0.00379 0.00184 0.01752 0.01913 2.06653 A30 2.30866 -0.00197 -0.00347 -0.00393 -0.00615 2.30251 D1 0.92952 -0.00650 0.00542 -0.04187 -0.03917 0.89036 D2 -1.11066 -0.00497 0.00284 -0.02727 -0.02587 -1.13653 D3 3.03219 -0.00402 0.00447 -0.03782 -0.03420 2.99799 D4 -1.11066 -0.00497 0.00284 -0.02727 -0.02587 -1.13653 D5 3.13235 -0.00344 0.00026 -0.01266 -0.01258 3.11976 D6 0.99201 -0.00249 0.00189 -0.02321 -0.02091 0.97110 D7 3.03219 -0.00402 0.00447 -0.03782 -0.03420 2.99799 D8 0.99201 -0.00249 0.00189 -0.02321 -0.02091 0.97110 D9 -1.14833 -0.00155 0.00353 -0.03376 -0.02923 -1.17756 D10 -0.60576 -0.00843 0.00347 -0.04145 -0.03959 -0.64535 D11 2.60732 -0.00994 0.00006 -0.05068 -0.05232 2.55500 D12 1.42079 -0.00572 0.00654 -0.03920 -0.03347 1.38732 D13 -1.64932 -0.00723 0.00314 -0.04843 -0.04620 -1.69552 D14 -2.81384 0.00273 0.00791 0.01616 0.02402 -2.78982 D15 0.39924 0.00122 0.00450 0.00693 0.01129 0.41053 D16 -2.81384 0.00273 0.00791 0.01616 0.02402 -2.78982 D17 0.39924 0.00122 0.00450 0.00693 0.01129 0.41053 D18 -0.60576 -0.00843 0.00347 -0.04145 -0.03959 -0.64535 D19 2.60732 -0.00994 0.00006 -0.05068 -0.05232 2.55500 D20 1.42079 -0.00572 0.00654 -0.03920 -0.03347 1.38732 D21 -1.64932 -0.00723 0.00314 -0.04843 -0.04620 -1.69552 D22 0.68321 -0.00236 0.00763 0.00430 0.01056 0.69377 D23 3.01266 -0.00078 0.00572 0.00406 0.01030 3.02296 D24 -0.09874 -0.00086 0.00350 0.01748 0.02145 -0.07729 D25 -2.38778 -0.00308 0.00429 -0.00196 0.00027 -2.38751 D26 -0.05833 -0.00150 0.00238 -0.00221 0.00001 -0.05832 D27 3.11346 -0.00158 0.00016 0.01121 0.01116 3.12462 D28 -0.09874 -0.00086 0.00350 0.01748 0.02145 -0.07729 D29 3.01266 -0.00078 0.00572 0.00406 0.01030 3.02296 D30 0.68321 -0.00236 0.00763 0.00430 0.01056 0.69377 D31 3.11346 -0.00158 0.00016 0.01121 0.01116 3.12462 D32 -0.05833 -0.00150 0.00238 -0.00221 0.00001 -0.05832 D33 -2.38778 -0.00308 0.00429 -0.00196 0.00027 -2.38751 D34 1.15529 -0.00695 0.00321 -0.05266 -0.04924 1.10605 D35 -1.95980 -0.00686 0.00133 -0.04042 -0.03860 -1.99839 D36 -1.90643 -0.00206 -0.00798 0.01646 0.00955 -1.89687 D37 1.94012 0.00386 -0.00132 0.03773 0.03686 1.97698 D38 -1.90643 -0.00206 -0.00798 0.01646 0.00955 -1.89687 D39 1.94012 0.00386 -0.00132 0.03773 0.03686 1.97698 D40 1.15529 -0.00695 0.00321 -0.05266 -0.04924 1.10605 D41 -1.95980 -0.00686 0.00133 -0.04042 -0.03860 -1.99839 Item Value Threshold Converged? Maximum Force 0.095007 0.000450 NO RMS Force 0.021162 0.000300 NO Maximum Displacement 0.171014 0.001800 NO RMS Displacement 0.057334 0.001200 NO Predicted change in Energy=-5.284252D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445860 -1.292782 0.015008 2 1 0 -0.980654 -0.755008 -0.814538 3 1 0 -2.531471 -1.150107 -0.045659 4 6 0 -1.018883 -0.615489 1.391349 5 1 0 -1.202980 0.460244 1.339685 6 1 0 0.063232 -0.778229 1.462974 7 6 0 -1.701211 -1.079933 2.685160 8 1 0 -1.656523 -0.412497 3.524051 9 6 0 -1.101827 -2.770085 -0.218328 10 1 0 -1.089588 -3.110770 -1.235672 11 6 0 -0.889476 -3.634989 0.767749 12 1 0 -0.908230 -3.138388 1.859175 13 1 0 -0.744607 -4.696389 0.691880 14 6 0 -2.271926 -2.271961 2.822467 15 1 0 -2.677670 -2.707933 3.716119 16 1 0 -2.280117 -2.923223 1.815509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092594 0.000000 3 H 1.096626 1.775475 0.000000 4 C 1.592278 2.210625 2.153771 0.000000 5 H 2.210625 2.483333 2.505454 1.092594 0.000000 6 H 2.153771 2.505454 3.024360 1.096626 1.775475 7 C 2.690766 3.587849 2.855106 1.534675 2.104919 8 H 3.623902 4.404256 3.748658 2.235220 2.395587 9 C 1.534675 2.104919 2.167493 2.690766 3.587849 10 H 2.235220 2.395587 2.709125 3.623902 4.404256 11 C 2.522324 3.287284 3.087462 3.085937 4.146847 12 H 2.663881 3.582525 3.196336 2.568293 3.647863 13 H 3.540403 4.226049 4.038931 4.149486 5.217339 14 C 3.085937 4.146847 3.090642 2.522324 3.287284 15 H 4.149486 5.217339 4.074207 3.540403 4.226049 16 H 2.568293 3.647863 2.582841 2.663881 3.582525 6 7 8 9 10 6 H 0.000000 7 C 2.167493 0.000000 8 H 2.709125 1.072943 0.000000 9 C 2.855106 3.412641 4.457725 0.000000 10 H 3.748658 4.457725 5.500642 1.072943 0.000000 11 C 3.090642 3.296012 4.309294 1.328722 2.080516 12 H 2.582841 2.355485 3.280585 2.118760 3.100279 13 H 4.074207 4.238752 5.215795 2.160262 2.519654 14 C 3.087462 1.328722 2.080516 3.296012 4.309294 15 H 4.038931 2.160262 2.519654 4.238752 5.215795 16 H 3.196336 2.118760 3.100279 2.355485 3.280585 11 12 13 14 15 11 C 0.000000 12 H 1.199239 0.000000 13 H 1.073924 1.953642 0.000000 14 C 2.826815 1.881036 3.570708 0.000000 15 H 3.570708 2.600856 4.103257 1.073924 0.000000 16 H 1.881036 1.389344 2.600856 1.199239 1.953642 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390345 -0.693879 -1.135459 2 1 0 -0.181900 -1.228271 -2.065373 3 1 0 -1.452405 -0.420962 -1.123895 4 6 0 0.390345 0.693879 -1.135459 5 1 0 0.181900 1.228271 -2.065373 6 1 0 1.452405 0.420962 -1.123895 7 6 0 0.100770 1.703342 -0.016371 8 1 0 0.365431 2.725936 -0.204687 9 6 0 -0.100770 -1.703342 -0.016371 10 1 0 -0.365431 -2.725936 -0.204687 11 6 0 0.390345 -1.358437 1.169103 12 1 0 0.666771 -0.194900 1.258238 13 1 0 0.525536 -1.983177 2.032083 14 6 0 -0.390345 1.358437 1.169103 15 1 0 -0.525536 1.983177 2.032083 16 1 0 -0.666771 0.194900 1.258238 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0493215 3.0544858 2.1202716 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9370295813 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.613646006 A.U. after 11 cycles Convg = 0.5387D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006371003 0.004933033 0.006200006 2 1 -0.004374350 0.005299780 0.008150703 3 1 0.005985953 -0.004350046 -0.006632040 4 6 0.006485600 -0.004275273 -0.006559238 5 1 0.004396957 -0.005170017 -0.008221572 6 1 -0.005903368 0.004824065 0.006373157 7 6 -0.005225941 -0.022044968 -0.002379685 8 1 0.005334089 0.003232042 -0.000079491 9 6 -0.000453481 -0.010553757 0.020183324 10 1 -0.004231350 0.003097453 -0.003377333 11 6 0.020503525 0.036787343 0.043209051 12 1 0.035788383 -0.052883519 -0.072158001 13 1 0.003477570 0.003048699 -0.006293075 14 6 -0.016107780 -0.011556662 -0.056988668 15 1 -0.001617761 0.007626225 0.000463015 16 1 -0.037687042 0.041985602 0.078109847 ------------------------------------------------------------------- Cartesian Forces: Max 0.078109847 RMS 0.024030871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070233595 RMS 0.012255405 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.74D-02 DEPred=-5.28D-02 R= 1.28D+00 SS= 1.41D+00 RLast= 4.74D-01 DXNew= 8.4853D-01 1.4207D+00 Trust test= 1.28D+00 RLast= 4.74D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.00910 0.01441 0.01541 0.02090 Eigenvalues --- 0.02933 0.03176 0.03382 0.03709 0.03769 Eigenvalues --- 0.04563 0.05284 0.05571 0.06695 0.10072 Eigenvalues --- 0.10085 0.11644 0.12296 0.12811 0.13285 Eigenvalues --- 0.15667 0.15802 0.15953 0.18063 0.18835 Eigenvalues --- 0.20064 0.22805 0.26883 0.27198 0.28019 Eigenvalues --- 0.29203 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37240 0.37601 0.50338 Eigenvalues --- 0.51783 0.625471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.92460178D-02 EMin= 5.00707885D-03 Quartic linear search produced a step of 0.81763. Iteration 1 RMS(Cart)= 0.04837610 RMS(Int)= 0.01562788 Iteration 2 RMS(Cart)= 0.01266488 RMS(Int)= 0.00330858 Iteration 3 RMS(Cart)= 0.00015945 RMS(Int)= 0.00329838 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00329838 ClnCor: largest displacement from symmetrization is 6.41D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06470 -0.00544 -0.02480 0.00335 -0.02145 2.04325 R2 2.07232 -0.00612 -0.02262 -0.00127 -0.02389 2.04843 R3 3.00897 -0.01672 -0.06280 -0.01501 -0.07682 2.93215 R4 2.90012 -0.00485 -0.02517 -0.00047 -0.02458 2.87554 R5 2.06470 -0.00544 -0.02480 0.00335 -0.02145 2.04325 R6 2.07232 -0.00612 -0.02262 -0.00127 -0.02389 2.04843 R7 2.90012 -0.00485 -0.02517 -0.00047 -0.02458 2.87554 R8 2.02757 0.00217 0.00272 0.00721 0.00993 2.03750 R9 2.51092 -0.01279 -0.09637 0.04116 -0.05535 2.45557 R10 2.02757 0.00217 0.00272 0.00721 0.00993 2.03750 R11 2.51092 -0.01279 -0.09637 0.04116 -0.05535 2.45557 R12 2.26623 -0.07023 -0.15725 -0.13791 -0.29345 1.97278 R13 2.02942 -0.00210 -0.00784 -0.00146 -0.00929 2.02013 R14 3.55464 0.02442 0.04300 0.18639 0.22029 3.77493 R15 3.55464 0.02442 0.04300 0.18639 0.22029 3.77493 R16 2.62548 0.02117 0.04092 0.14455 0.20443 2.82991 R17 2.02942 -0.00210 -0.00784 -0.00146 -0.00929 2.02013 R18 2.26623 -0.07023 -0.15725 -0.13791 -0.29345 1.97278 A1 1.89174 -0.00289 -0.02088 -0.00282 -0.02197 1.86977 A2 1.91001 -0.00389 -0.05791 0.02717 -0.02940 1.88060 A3 1.83684 0.00771 0.06859 -0.02427 0.04174 1.87857 A4 1.83168 0.00811 0.07109 -0.02037 0.05112 1.88281 A5 1.91638 -0.00114 -0.01610 0.00091 -0.01389 1.90249 A6 2.07233 -0.00809 -0.04943 0.01893 -0.02965 2.04268 A7 1.91001 -0.00389 -0.05791 0.02717 -0.02940 1.88060 A8 1.83168 0.00811 0.07109 -0.02037 0.05112 1.88281 A9 2.07233 -0.00809 -0.04943 0.01893 -0.02965 2.04268 A10 1.89174 -0.00289 -0.02088 -0.00282 -0.02197 1.86977 A11 1.83684 0.00771 0.06859 -0.02427 0.04174 1.87857 A12 1.91638 -0.00114 -0.01610 0.00091 -0.01389 1.90249 A13 2.04022 -0.00761 -0.05045 -0.00262 -0.05290 1.98732 A14 2.15267 0.00523 0.04412 -0.01381 0.02974 2.18241 A15 2.08882 0.00241 0.00691 0.01659 0.02375 2.11257 A16 2.04022 -0.00761 -0.05045 -0.00262 -0.05290 1.98732 A17 2.15267 0.00523 0.04412 -0.01381 0.02974 2.18241 A18 2.08882 0.00241 0.00691 0.01659 0.02375 2.11257 A19 1.98598 0.00356 -0.00217 0.02755 0.02497 2.01095 A20 2.22998 -0.00480 -0.01375 -0.01635 -0.02889 2.20109 A21 1.61973 -0.00107 -0.02354 0.01017 -0.01311 1.60662 A22 2.06653 0.00122 0.01564 -0.01067 0.00399 2.07052 A23 2.10954 0.00484 0.02511 0.01660 0.04488 2.15442 A24 2.30251 0.00030 -0.00503 -0.00219 -0.00068 2.30182 A25 1.61973 -0.00107 -0.02354 0.01017 -0.01311 1.60662 A26 2.22998 -0.00480 -0.01375 -0.01635 -0.02889 2.20109 A27 1.98598 0.00356 -0.00217 0.02755 0.02497 2.01095 A28 2.10954 0.00484 0.02511 0.01660 0.04488 2.15442 A29 2.06653 0.00122 0.01564 -0.01067 0.00399 2.07052 A30 2.30251 0.00030 -0.00503 -0.00219 -0.00068 2.30182 D1 0.89036 -0.00364 -0.03202 -0.00515 -0.04017 0.85018 D2 -1.13653 -0.00270 -0.02116 -0.00398 -0.02659 -1.16312 D3 2.99799 -0.00243 -0.02796 -0.00111 -0.02960 2.96839 D4 -1.13653 -0.00270 -0.02116 -0.00398 -0.02659 -1.16312 D5 3.11976 -0.00177 -0.01029 -0.00281 -0.01300 3.10676 D6 0.97110 -0.00149 -0.01709 0.00006 -0.01602 0.95508 D7 2.99799 -0.00243 -0.02796 -0.00111 -0.02960 2.96839 D8 0.97110 -0.00149 -0.01709 0.00006 -0.01602 0.95508 D9 -1.17756 -0.00122 -0.02390 0.00294 -0.01903 -1.19659 D10 -0.64535 -0.00351 -0.03237 0.01230 -0.02159 -0.66694 D11 2.55500 -0.00427 -0.04278 0.00852 -0.03529 2.51971 D12 1.38732 -0.00329 -0.02737 -0.00360 -0.03191 1.35541 D13 -1.69552 -0.00405 -0.03777 -0.00738 -0.04560 -1.74112 D14 -2.78982 0.00076 0.01964 -0.01649 0.00361 -2.78621 D15 0.41053 0.00000 0.00923 -0.02027 -0.01008 0.40045 D16 -2.78982 0.00076 0.01964 -0.01649 0.00361 -2.78621 D17 0.41053 0.00000 0.00923 -0.02027 -0.01008 0.40045 D18 -0.64535 -0.00351 -0.03237 0.01230 -0.02159 -0.66694 D19 2.55500 -0.00427 -0.04278 0.00852 -0.03529 2.51971 D20 1.38732 -0.00329 -0.02737 -0.00360 -0.03191 1.35541 D21 -1.69552 -0.00405 -0.03777 -0.00738 -0.04560 -1.74112 D22 0.69377 -0.00122 0.00864 0.00040 0.00347 0.69724 D23 3.02296 0.00098 0.00842 0.02348 0.03273 3.05569 D24 -0.07729 0.00140 0.01754 0.00822 0.03036 -0.04692 D25 -2.38751 -0.00169 0.00022 -0.00283 -0.00875 -2.39626 D26 -0.05832 0.00052 0.00001 0.02026 0.02051 -0.03780 D27 3.12462 0.00094 0.00912 0.00499 0.01814 -3.14042 D28 -0.07729 0.00140 0.01754 0.00822 0.03036 -0.04692 D29 3.02296 0.00098 0.00842 0.02348 0.03273 3.05569 D30 0.69377 -0.00122 0.00864 0.00040 0.00347 0.69724 D31 3.12462 0.00094 0.00912 0.00499 0.01814 -3.14042 D32 -0.05832 0.00052 0.00001 0.02026 0.02051 -0.03780 D33 -2.38751 -0.00169 0.00022 -0.00283 -0.00875 -2.39626 D34 1.10605 -0.00535 -0.04026 -0.04267 -0.08311 1.02294 D35 -1.99839 -0.00481 -0.03156 -0.05613 -0.08439 -2.08278 D36 -1.89687 -0.00001 0.00781 0.03308 0.04460 -1.85227 D37 1.97698 0.00405 0.03014 0.03373 0.06421 2.04119 D38 -1.89687 -0.00001 0.00781 0.03308 0.04460 -1.85227 D39 1.97698 0.00405 0.03014 0.03373 0.06421 2.04119 D40 1.10605 -0.00535 -0.04026 -0.04267 -0.08311 1.02294 D41 -1.99839 -0.00481 -0.03156 -0.05613 -0.08439 -2.08278 Item Value Threshold Converged? Maximum Force 0.070234 0.000450 NO RMS Force 0.012255 0.000300 NO Maximum Displacement 0.216471 0.001800 NO RMS Displacement 0.055727 0.001200 NO Predicted change in Energy=-4.423142D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458343 -1.295680 0.044013 2 1 0 -1.009776 -0.733390 -0.763267 3 1 0 -2.532293 -1.176189 -0.041871 4 6 0 -1.011885 -0.644073 1.379537 5 1 0 -1.176863 0.421380 1.297833 6 1 0 0.056634 -0.794739 1.482447 7 6 0 -1.704083 -1.121815 2.647647 8 1 0 -1.628195 -0.431651 3.472526 9 6 0 -1.104697 -2.761161 -0.162815 10 1 0 -1.114266 -3.070659 -1.195592 11 6 0 -0.858001 -3.610690 0.789009 12 1 0 -0.872766 -3.213691 1.754415 13 1 0 -0.680587 -4.657956 0.668461 14 6 0 -2.298635 -2.268907 2.786268 15 1 0 -2.725332 -2.652470 3.688256 16 1 0 -2.318704 -2.865848 1.930060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081242 0.000000 3 H 1.083984 1.741993 0.000000 4 C 1.551626 2.144666 2.148299 0.000000 5 H 2.144666 2.368448 2.486810 1.081242 0.000000 6 H 2.148299 2.486810 3.028463 1.083984 1.741993 7 C 2.620978 3.502466 2.814675 1.521669 2.116934 8 H 3.539787 4.291320 3.704418 2.192159 2.379212 9 C 1.521669 2.116934 2.136538 2.620978 3.502466 10 H 2.192159 2.379212 2.632659 3.539787 4.291320 11 C 2.504935 3.272836 3.069269 3.028733 4.076538 12 H 2.635742 3.536861 3.183093 2.600543 3.676232 13 H 3.507099 4.190517 4.007005 4.089822 5.142184 14 C 3.028733 4.076538 3.040888 2.504935 3.272836 15 H 4.089822 5.142184 4.016282 3.507099 4.190517 16 H 2.600543 3.676232 2.605586 2.635742 3.536861 6 7 8 9 10 6 H 0.000000 7 C 2.136538 0.000000 8 H 2.632659 1.078197 0.000000 9 C 2.814675 3.308386 4.349295 0.000000 10 H 3.704418 4.349295 5.387004 1.078197 0.000000 11 C 3.040888 3.219455 4.230927 1.299433 2.072667 12 H 2.605586 2.421755 3.355938 1.983518 2.963329 13 H 4.016282 4.179595 5.159689 2.113935 2.486420 14 C 3.069269 1.299433 2.072667 3.219455 4.230927 15 H 4.007005 2.113935 2.486420 4.179595 5.159689 16 H 3.183093 1.983518 2.963329 2.421755 3.355938 11 12 13 14 15 11 C 0.000000 12 H 1.043951 0.000000 13 H 1.069006 1.817176 0.000000 14 C 2.804434 1.997609 3.579210 0.000000 15 H 3.579210 2.736186 4.161985 1.069006 0.000000 16 H 1.997609 1.497526 2.736186 1.043951 1.817176 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404815 -0.661824 -1.121961 2 1 0 -0.214540 -1.164628 -2.060080 3 1 0 -1.458380 -0.407461 -1.103995 4 6 0 0.404815 0.661824 -1.121961 5 1 0 0.214540 1.164628 -2.060080 6 1 0 1.458380 0.407461 -1.103995 7 6 0 0.114509 1.650225 -0.002023 8 1 0 0.420978 2.660400 -0.221412 9 6 0 -0.114509 -1.650225 -0.002023 10 1 0 -0.420978 -2.660400 -0.221412 11 6 0 0.404815 -1.342512 1.148691 12 1 0 0.667727 -0.338802 1.263924 13 1 0 0.548125 -2.007508 1.973322 14 6 0 -0.404815 1.342512 1.148691 15 1 0 -0.548125 2.007508 1.973322 16 1 0 -0.667727 0.338802 1.263924 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1321119 3.1737415 2.2080802 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8098688757 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.651602366 A.U. after 12 cycles Convg = 0.2291D-08 -V/T = 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000967042 -0.001331995 0.004684750 2 1 0.000435147 0.002620452 -0.002091128 3 1 -0.002643835 -0.000846362 -0.002115634 4 6 -0.001943188 -0.004270881 -0.001624766 5 1 0.000571487 0.003157424 -0.001064431 6 1 0.002604095 0.000618257 0.002240213 7 6 0.012084795 0.026409350 0.006007397 8 1 0.001324592 -0.001862469 0.000451825 9 6 -0.005466988 0.011575516 -0.026752651 10 1 -0.001817235 -0.000965196 0.001092491 11 6 0.018979288 -0.014268553 -0.004246366 12 1 0.024475286 -0.014858986 0.011753129 13 1 0.003076181 -0.001172764 -0.005444069 14 6 -0.021245941 0.001258430 0.011351783 15 1 -0.002463432 0.004689817 0.003523247 16 1 -0.028937295 -0.010752040 0.002234211 ------------------------------------------------------------------- Cartesian Forces: Max 0.028937295 RMS 0.010233844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024493922 RMS 0.005822237 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.80D-02 DEPred=-4.42D-02 R= 8.58D-01 SS= 1.41D+00 RLast= 6.46D-01 DXNew= 1.4270D+00 1.9390D+00 Trust test= 8.58D-01 RLast= 6.46D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00518 0.00919 0.01498 0.01596 0.02147 Eigenvalues --- 0.02967 0.03242 0.03319 0.03685 0.03745 Eigenvalues --- 0.04655 0.05226 0.05293 0.06165 0.09873 Eigenvalues --- 0.09891 0.11506 0.12084 0.12694 0.13113 Eigenvalues --- 0.15905 0.15978 0.16080 0.18084 0.19214 Eigenvalues --- 0.21650 0.26788 0.26902 0.27797 0.28828 Eigenvalues --- 0.31326 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37269 0.37635 0.49723 Eigenvalues --- 0.50995 0.654391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.75424841D-02 EMin= 5.18322441D-03 Quartic linear search produced a step of -0.01078. Iteration 1 RMS(Cart)= 0.04540499 RMS(Int)= 0.00310258 Iteration 2 RMS(Cart)= 0.00283580 RMS(Int)= 0.00052412 Iteration 3 RMS(Cart)= 0.00000751 RMS(Int)= 0.00052406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052406 ClnCor: largest displacement from symmetrization is 2.15D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04325 0.00310 0.00023 0.00556 0.00579 2.04904 R2 2.04843 0.00269 0.00026 0.00494 0.00520 2.05364 R3 2.93215 0.00691 0.00083 0.01277 0.01354 2.94569 R4 2.87554 0.00401 0.00026 0.00285 0.00289 2.87843 R5 2.04325 0.00310 0.00023 0.00556 0.00579 2.04904 R6 2.04843 0.00269 0.00026 0.00494 0.00520 2.05364 R7 2.87554 0.00401 0.00026 0.00285 0.00289 2.87843 R8 2.03750 -0.00075 -0.00011 -0.00130 -0.00141 2.03609 R9 2.45557 0.02449 0.00060 0.02911 0.02963 2.48521 R10 2.03750 -0.00075 -0.00011 -0.00130 -0.00141 2.03609 R11 2.45557 0.02449 0.00060 0.02911 0.02963 2.48521 R12 1.97278 0.01718 0.00316 0.04100 0.04428 2.01706 R13 2.02013 0.00227 0.00010 0.00214 0.00224 2.02237 R14 3.77493 0.01650 -0.00237 0.22443 0.22237 3.99730 R15 3.77493 0.01650 -0.00237 0.22443 0.22237 3.99730 R16 2.82991 0.01459 -0.00220 0.17099 0.16841 2.99832 R17 2.02013 0.00227 0.00010 0.00214 0.00224 2.02237 R18 1.97278 0.01718 0.00316 0.04100 0.04428 2.01706 A1 1.86977 -0.00002 0.00024 -0.01324 -0.01279 1.85698 A2 1.88060 -0.00158 0.00032 -0.03027 -0.02995 1.85066 A3 1.87857 -0.00218 -0.00045 0.01020 0.01001 1.88858 A4 1.88281 -0.00005 -0.00055 0.02843 0.02803 1.91084 A5 1.90249 -0.00138 0.00015 -0.00844 -0.00879 1.89371 A6 2.04268 0.00487 0.00032 0.01059 0.01063 2.05331 A7 1.88060 -0.00158 0.00032 -0.03027 -0.02995 1.85066 A8 1.88281 -0.00005 -0.00055 0.02843 0.02803 1.91084 A9 2.04268 0.00487 0.00032 0.01059 0.01063 2.05331 A10 1.86977 -0.00002 0.00024 -0.01324 -0.01279 1.85698 A11 1.87857 -0.00218 -0.00045 0.01020 0.01001 1.88858 A12 1.90249 -0.00138 0.00015 -0.00844 -0.00879 1.89371 A13 1.98732 0.00265 0.00057 -0.00123 -0.00061 1.98671 A14 2.18241 -0.00366 -0.00032 -0.00225 -0.00282 2.17958 A15 2.11257 0.00104 -0.00026 0.00426 0.00404 2.11661 A16 1.98732 0.00265 0.00057 -0.00123 -0.00061 1.98671 A17 2.18241 -0.00366 -0.00032 -0.00225 -0.00282 2.17958 A18 2.11257 0.00104 -0.00026 0.00426 0.00404 2.11661 A19 2.01095 0.00044 -0.00027 0.02172 0.02158 2.03253 A20 2.20109 -0.00205 0.00031 -0.01330 -0.01301 2.18808 A21 1.60662 -0.00091 0.00014 -0.01550 -0.01503 1.59159 A22 2.07052 0.00165 -0.00004 -0.00876 -0.00898 2.06154 A23 2.15442 0.00163 -0.00048 0.03069 0.03077 2.18519 A24 2.30182 -0.00258 0.00001 -0.00710 -0.00939 2.29243 A25 1.60662 -0.00091 0.00014 -0.01550 -0.01503 1.59159 A26 2.20109 -0.00205 0.00031 -0.01330 -0.01301 2.18808 A27 2.01095 0.00044 -0.00027 0.02172 0.02158 2.03253 A28 2.15442 0.00163 -0.00048 0.03069 0.03077 2.18519 A29 2.07052 0.00165 -0.00004 -0.00876 -0.00898 2.06154 A30 2.30182 -0.00258 0.00001 -0.00710 -0.00939 2.29243 D1 0.85018 -0.00153 0.00043 -0.04764 -0.04722 0.80297 D2 -1.16312 -0.00068 0.00029 -0.03121 -0.03072 -1.19384 D3 2.96839 -0.00232 0.00032 -0.05095 -0.05063 2.91776 D4 -1.16312 -0.00068 0.00029 -0.03121 -0.03072 -1.19384 D5 3.10676 0.00018 0.00014 -0.01477 -0.01422 3.09254 D6 0.95508 -0.00146 0.00017 -0.03452 -0.03413 0.92096 D7 2.96839 -0.00232 0.00032 -0.05095 -0.05063 2.91776 D8 0.95508 -0.00146 0.00017 -0.03452 -0.03413 0.92096 D9 -1.19659 -0.00310 0.00021 -0.05427 -0.05404 -1.25063 D10 -0.66694 0.00011 0.00023 -0.01082 -0.01047 -0.67741 D11 2.51971 -0.00076 0.00038 -0.03073 -0.03017 2.48954 D12 1.35541 -0.00181 0.00034 -0.02534 -0.02480 1.33062 D13 -1.74112 -0.00267 0.00049 -0.04526 -0.04449 -1.78561 D14 -2.78621 0.00058 -0.00004 0.01366 0.01375 -2.77245 D15 0.40045 -0.00028 0.00011 -0.00626 -0.00594 0.39450 D16 -2.78621 0.00058 -0.00004 0.01366 0.01375 -2.77245 D17 0.40045 -0.00028 0.00011 -0.00626 -0.00594 0.39450 D18 -0.66694 0.00011 0.00023 -0.01082 -0.01047 -0.67741 D19 2.51971 -0.00076 0.00038 -0.03073 -0.03017 2.48954 D20 1.35541 -0.00181 0.00034 -0.02534 -0.02480 1.33062 D21 -1.74112 -0.00267 0.00049 -0.04526 -0.04449 -1.78561 D22 0.69724 0.00245 -0.00004 0.01770 0.01672 0.71396 D23 3.05569 0.00227 -0.00035 0.03566 0.03552 3.09121 D24 -0.04692 0.00076 -0.00033 0.04609 0.04681 -0.00011 D25 -2.39626 0.00150 0.00009 -0.00341 -0.00423 -2.40048 D26 -0.03780 0.00132 -0.00022 0.01455 0.01457 -0.02323 D27 -3.14042 -0.00019 -0.00020 0.02498 0.02586 -3.11456 D28 -0.04692 0.00076 -0.00033 0.04609 0.04681 -0.00011 D29 3.05569 0.00227 -0.00035 0.03566 0.03552 3.09121 D30 0.69724 0.00245 -0.00004 0.01770 0.01672 0.71396 D31 -3.14042 -0.00019 -0.00020 0.02498 0.02586 -3.11456 D32 -0.03780 0.00132 -0.00022 0.01455 0.01457 -0.02323 D33 -2.39626 0.00150 0.00009 -0.00341 -0.00423 -2.40048 D34 1.02294 -0.00252 0.00090 -0.11595 -0.11483 0.90811 D35 -2.08278 -0.00382 0.00091 -0.10617 -0.10423 -2.18702 D36 -1.85227 0.00289 -0.00048 0.07466 0.07441 -1.77786 D37 2.04119 0.00547 -0.00069 0.08582 0.08493 2.12612 D38 -1.85227 0.00289 -0.00048 0.07466 0.07441 -1.77786 D39 2.04119 0.00547 -0.00069 0.08582 0.08493 2.12612 D40 1.02294 -0.00252 0.00090 -0.11595 -0.11483 0.90811 D41 -2.08278 -0.00382 0.00091 -0.10617 -0.10423 -2.18702 Item Value Threshold Converged? Maximum Force 0.024494 0.000450 NO RMS Force 0.005822 0.000300 NO Maximum Displacement 0.158224 0.001800 NO RMS Displacement 0.047361 0.001200 NO Predicted change in Energy=-1.080700D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470687 -1.308288 0.050194 2 1 0 -1.031629 -0.711452 -0.741473 3 1 0 -2.547877 -1.203032 -0.047685 4 6 0 -1.004297 -0.658763 1.388265 5 1 0 -1.153377 0.408817 1.270919 6 1 0 0.065299 -0.807610 1.509951 7 6 0 -1.702306 -1.098914 2.668574 8 1 0 -1.610860 -0.394314 3.478563 9 6 0 -1.103385 -2.766328 -0.193428 10 1 0 -1.121881 -3.052209 -1.232097 11 6 0 -0.813255 -3.636412 0.749072 12 1 0 -0.842183 -3.276669 1.753588 13 1 0 -0.596859 -4.672415 0.590400 14 6 0 -2.342362 -2.237336 2.823011 15 1 0 -2.797845 -2.573642 3.731163 16 1 0 -2.364289 -2.888972 1.977911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084307 0.000000 3 H 1.086737 1.738390 0.000000 4 C 1.558793 2.130565 2.177343 0.000000 5 H 2.130565 2.306415 2.506274 1.084307 0.000000 6 H 2.177343 2.506274 3.067781 1.086737 1.738390 7 C 2.636930 3.496907 2.846735 1.523201 2.127913 8 H 3.550875 4.271392 3.737172 2.192532 2.393324 9 C 1.523201 2.127913 2.133470 2.636930 3.496907 10 H 2.192532 2.393324 2.618349 3.550875 4.271392 11 C 2.518096 3.290106 3.092745 3.051468 4.092907 12 H 2.677890 3.583512 3.233257 2.648240 3.729963 13 H 3.517492 4.201445 4.031159 4.112420 5.156718 14 C 3.051468 4.092907 3.058254 2.518096 3.290106 15 H 4.112420 5.156718 4.027499 3.517492 4.201445 16 H 2.648240 3.729963 2.641806 2.677890 3.583512 6 7 8 9 10 6 H 0.000000 7 C 2.133470 0.000000 8 H 2.618349 1.077453 0.000000 9 C 2.846735 3.366011 4.400852 0.000000 10 H 3.737172 4.400852 5.430822 1.077453 0.000000 11 C 3.058254 3.303604 4.312481 1.315115 2.088438 12 H 2.641806 2.513888 3.445922 2.029667 3.007147 13 H 4.027499 4.279105 5.260403 2.122292 2.494436 14 C 3.092745 1.315115 2.088438 3.303604 4.312481 15 H 4.031159 2.122292 2.494436 4.279105 5.260403 16 H 3.233257 2.029667 3.007147 2.513888 3.445922 11 12 13 14 15 11 C 0.000000 12 H 1.067382 0.000000 13 H 1.070190 1.833384 0.000000 14 C 2.932031 2.115282 3.736435 0.000000 15 H 3.736435 2.868739 4.371909 1.070190 0.000000 16 H 2.115282 1.586643 2.868739 1.067382 1.833384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421601 -0.655524 -1.106694 2 1 0 -0.241097 -1.127723 -2.065948 3 1 0 -1.479088 -0.406348 -1.081572 4 6 0 0.421601 0.655524 -1.106694 5 1 0 0.241097 1.127723 -2.065948 6 1 0 1.479088 0.406348 -1.081572 7 6 0 0.139629 1.677204 -0.012709 8 1 0 0.466986 2.674954 -0.254029 9 6 0 -0.139629 -1.677204 -0.012709 10 1 0 -0.466986 -2.674954 -0.254029 11 6 0 0.421601 -1.404084 1.144855 12 1 0 0.693274 -0.385655 1.313082 13 1 0 0.583722 -2.106576 1.935758 14 6 0 -0.421601 1.404084 1.144855 15 1 0 -0.583722 2.106576 1.935758 16 1 0 -0.693274 0.385655 1.313082 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1259912 3.0203341 2.1534760 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4278716643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.664593471 A.U. after 11 cycles Convg = 0.4227D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003228162 -0.000888793 0.003991441 2 1 0.000115912 -0.001014893 -0.002544933 3 1 -0.000556998 0.000801074 0.001787310 4 6 -0.003885457 -0.002883944 -0.001930979 5 1 -0.000012266 0.001609799 0.002220027 6 1 0.000485638 -0.001210667 -0.001563613 7 6 0.000853762 0.006179887 0.001297980 8 1 -0.000154998 -0.002193549 0.001039340 9 6 0.000620066 0.002279585 -0.005918080 10 1 -0.000576228 -0.002003538 0.001252878 11 6 0.007494307 0.004152526 -0.001363390 12 1 0.019543686 -0.014718199 -0.003741370 13 1 0.001844599 -0.000309966 -0.004774046 14 6 -0.005867566 0.005184639 -0.003736059 15 1 -0.001157815 0.004251967 0.002621140 16 1 -0.021974805 0.000764070 0.011362351 ------------------------------------------------------------------- Cartesian Forces: Max 0.021974805 RMS 0.005771574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012990346 RMS 0.002553899 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.30D-02 DEPred=-1.08D-02 R= 1.20D+00 SS= 1.41D+00 RLast= 4.97D-01 DXNew= 2.4000D+00 1.4903D+00 Trust test= 1.20D+00 RLast= 4.97D-01 DXMaxT set to 1.49D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00518 0.00894 0.01479 0.01603 0.01815 Eigenvalues --- 0.02629 0.03166 0.03211 0.03621 0.03641 Eigenvalues --- 0.04185 0.04851 0.05265 0.05864 0.09987 Eigenvalues --- 0.10043 0.12056 0.12087 0.12731 0.12901 Eigenvalues --- 0.15986 0.16051 0.16118 0.18071 0.19354 Eigenvalues --- 0.21613 0.26744 0.27171 0.27875 0.29085 Eigenvalues --- 0.33954 0.37212 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37264 0.37613 0.50139 Eigenvalues --- 0.51043 0.696471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.19730945D-02 EMin= 5.17627433D-03 Quartic linear search produced a step of 1.27881. Iteration 1 RMS(Cart)= 0.06497506 RMS(Int)= 0.04001488 Iteration 2 RMS(Cart)= 0.02932410 RMS(Int)= 0.00414174 Iteration 3 RMS(Cart)= 0.00275767 RMS(Int)= 0.00330101 Iteration 4 RMS(Cart)= 0.00000611 RMS(Int)= 0.00330100 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00330100 ClnCor: largest displacement from symmetrization is 1.14D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04904 0.00135 0.00741 -0.00072 0.00669 2.05573 R2 2.05364 0.00047 0.00665 -0.00473 0.00192 2.05556 R3 2.94569 -0.00109 0.01732 -0.02900 -0.01219 2.93350 R4 2.87843 -0.00016 0.00370 -0.01228 -0.01015 2.86829 R5 2.04904 0.00135 0.00741 -0.00072 0.00669 2.05573 R6 2.05364 0.00047 0.00665 -0.00473 0.00192 2.05556 R7 2.87843 -0.00016 0.00370 -0.01228 -0.01015 2.86829 R8 2.03609 -0.00067 -0.00180 -0.00137 -0.00317 2.03292 R9 2.48521 0.00103 0.03790 -0.03662 0.00076 2.48596 R10 2.03609 -0.00067 -0.00180 -0.00137 -0.00317 2.03292 R11 2.48521 0.00103 0.03790 -0.03662 0.00076 2.48596 R12 2.01706 -0.00011 0.05662 -0.05352 0.00487 2.02193 R13 2.02237 0.00138 0.00286 0.00122 0.00408 2.02645 R14 3.99730 0.01043 0.28437 0.15833 0.44311 4.44041 R15 3.99730 0.01043 0.28437 0.15833 0.44311 4.44041 R16 2.99832 0.01299 0.21536 0.15940 0.37543 3.37375 R17 2.02237 0.00138 0.00286 0.00122 0.00408 2.02645 R18 2.01706 -0.00011 0.05662 -0.05352 0.00487 2.02193 A1 1.85698 0.00028 -0.01636 0.00727 -0.00875 1.84823 A2 1.85066 0.00208 -0.03829 0.03352 -0.00569 1.84496 A3 1.88858 -0.00270 0.01280 -0.02256 -0.00862 1.87996 A4 1.91084 -0.00253 0.03584 -0.03307 0.00370 1.91454 A5 1.89371 0.00141 -0.01124 0.02027 0.00744 1.90114 A6 2.05331 0.00136 0.01359 -0.00411 0.00924 2.06255 A7 1.85066 0.00208 -0.03829 0.03352 -0.00569 1.84496 A8 1.91084 -0.00253 0.03584 -0.03307 0.00370 1.91454 A9 2.05331 0.00136 0.01359 -0.00411 0.00924 2.06255 A10 1.85698 0.00028 -0.01636 0.00727 -0.00875 1.84823 A11 1.88858 -0.00270 0.01280 -0.02256 -0.00862 1.87996 A12 1.89371 0.00141 -0.01124 0.02027 0.00744 1.90114 A13 1.98671 0.00279 -0.00078 0.01093 0.01007 1.99678 A14 2.17958 -0.00140 -0.00361 0.01154 0.00753 2.18711 A15 2.11661 -0.00139 0.00517 -0.02243 -0.01732 2.09929 A16 1.98671 0.00279 -0.00078 0.01093 0.01007 1.99678 A17 2.17958 -0.00140 -0.00361 0.01154 0.00753 2.18711 A18 2.11661 -0.00139 0.00517 -0.02243 -0.01732 2.09929 A19 2.03253 0.00168 0.02760 0.02752 0.05699 2.08951 A20 2.18808 -0.00284 -0.01664 -0.02987 -0.04709 2.14098 A21 1.59159 -0.00062 -0.01922 -0.00403 -0.02132 1.57027 A22 2.06154 0.00120 -0.01149 0.00271 -0.01042 2.05112 A23 2.18519 0.00187 0.03935 0.03363 0.07810 2.26330 A24 2.29243 -0.00236 -0.01201 -0.01955 -0.04249 2.24994 A25 1.59159 -0.00062 -0.01922 -0.00403 -0.02132 1.57027 A26 2.18808 -0.00284 -0.01664 -0.02987 -0.04709 2.14098 A27 2.03253 0.00168 0.02760 0.02752 0.05699 2.08951 A28 2.18519 0.00187 0.03935 0.03363 0.07810 2.26330 A29 2.06154 0.00120 -0.01149 0.00271 -0.01042 2.05112 A30 2.29243 -0.00236 -0.01201 -0.01955 -0.04249 2.24994 D1 0.80297 0.00035 -0.06038 -0.01620 -0.07620 0.72676 D2 -1.19384 0.00014 -0.03928 -0.02630 -0.06485 -1.25868 D3 2.91776 -0.00066 -0.06474 -0.02196 -0.08594 2.83182 D4 -1.19384 0.00014 -0.03928 -0.02630 -0.06485 -1.25868 D5 3.09254 -0.00007 -0.01818 -0.03640 -0.05349 3.03905 D6 0.92096 -0.00086 -0.04364 -0.03206 -0.07459 0.84637 D7 2.91776 -0.00066 -0.06474 -0.02196 -0.08594 2.83182 D8 0.92096 -0.00086 -0.04364 -0.03206 -0.07459 0.84637 D9 -1.25063 -0.00166 -0.06910 -0.02772 -0.09569 -1.34632 D10 -0.67741 0.00064 -0.01339 0.02561 0.01318 -0.66423 D11 2.48954 0.00068 -0.03858 0.02415 -0.01329 2.47625 D12 1.33062 0.00029 -0.03171 0.03288 0.00223 1.33284 D13 -1.78561 0.00033 -0.05689 0.03142 -0.02425 -1.80986 D14 -2.77245 -0.00089 0.01759 0.00214 0.02130 -2.75115 D15 0.39450 -0.00084 -0.00760 0.00068 -0.00517 0.38933 D16 -2.77245 -0.00089 0.01759 0.00214 0.02130 -2.75115 D17 0.39450 -0.00084 -0.00760 0.00068 -0.00517 0.38933 D18 -0.67741 0.00064 -0.01339 0.02561 0.01318 -0.66423 D19 2.48954 0.00068 -0.03858 0.02415 -0.01329 2.47625 D20 1.33062 0.00029 -0.03171 0.03288 0.00223 1.33284 D21 -1.78561 0.00033 -0.05689 0.03142 -0.02425 -1.80986 D22 0.71396 0.00110 0.02138 0.00118 0.01552 0.72948 D23 3.09121 0.00097 0.04542 0.02265 0.06948 -3.12249 D24 -0.00011 0.00001 0.05986 0.01372 0.08102 0.08091 D25 -2.40048 0.00109 -0.00541 -0.00089 -0.01280 -2.41328 D26 -0.02323 0.00097 0.01863 0.02059 0.04116 0.01793 D27 -3.11456 0.00000 0.03307 0.01166 0.05271 -3.06185 D28 -0.00011 0.00001 0.05986 0.01372 0.08102 0.08091 D29 3.09121 0.00097 0.04542 0.02265 0.06948 -3.12249 D30 0.71396 0.00110 0.02138 0.00118 0.01552 0.72948 D31 -3.11456 0.00000 0.03307 0.01166 0.05271 -3.06185 D32 -0.02323 0.00097 0.01863 0.02059 0.04116 0.01793 D33 -2.40048 0.00109 -0.00541 -0.00089 -0.01280 -2.41328 D34 0.90811 -0.00186 -0.14685 -0.07488 -0.21902 0.68908 D35 -2.18702 -0.00263 -0.13329 -0.08208 -0.20682 -2.39384 D36 -1.77786 0.00063 0.09516 0.06483 0.16117 -1.61669 D37 2.12612 0.00393 0.10861 0.08635 0.19291 2.31903 D38 -1.77786 0.00063 0.09516 0.06483 0.16117 -1.61669 D39 2.12612 0.00393 0.10861 0.08635 0.19291 2.31903 D40 0.90811 -0.00186 -0.14685 -0.07488 -0.21902 0.68908 D41 -2.18702 -0.00263 -0.13329 -0.08208 -0.20682 -2.39384 Item Value Threshold Converged? Maximum Force 0.012990 0.000450 NO RMS Force 0.002554 0.000300 NO Maximum Displacement 0.351853 0.001800 NO RMS Displacement 0.088197 0.001200 NO Predicted change in Energy=-9.597920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486667 -1.331980 0.071143 2 1 0 -1.082575 -0.707776 -0.722891 3 1 0 -2.568384 -1.243959 -0.001991 4 6 0 -0.998261 -0.692148 1.398488 5 1 0 -1.106455 0.382037 1.264955 6 1 0 0.067590 -0.871235 1.521357 7 6 0 -1.712607 -1.072154 2.682669 8 1 0 -1.608157 -0.355583 3.478225 9 6 0 -1.088556 -2.767095 -0.221719 10 1 0 -1.114255 -3.031651 -1.264140 11 6 0 -0.732048 -3.656397 0.679738 12 1 0 -0.779834 -3.406704 1.719059 13 1 0 -0.441895 -4.656369 0.423218 14 6 0 -2.415169 -2.169137 2.866012 15 1 0 -2.917574 -2.387449 3.787893 16 1 0 -2.452946 -2.909941 2.094911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087847 0.000000 3 H 1.087753 1.736322 0.000000 4 C 1.552343 2.123111 2.175114 0.000000 5 H 2.123111 2.267111 2.527102 1.087847 0.000000 6 H 2.175114 2.527102 3.067224 1.087753 1.736322 7 C 2.634127 3.482463 2.822989 1.517832 2.119435 8 H 3.546310 4.248488 3.717949 2.193297 2.386284 9 C 1.517832 2.119435 2.134974 2.634127 3.482463 10 H 2.193297 2.386284 2.627424 3.546310 4.248488 11 C 2.518482 3.283992 3.107530 3.061738 4.097757 12 H 2.742211 3.652258 3.292171 2.742133 3.829812 13 H 3.502437 4.161181 4.043179 4.120163 5.151281 14 C 3.061738 4.097757 3.017428 2.518482 3.283992 15 H 4.120163 5.151281 3.974006 3.502437 4.161181 16 H 2.742133 3.829812 2.680638 2.742211 3.652258 6 7 8 9 10 6 H 0.000000 7 C 2.134974 0.000000 8 H 2.627424 1.075775 0.000000 9 C 2.822989 3.420195 4.446904 0.000000 10 H 3.717949 4.446904 5.467660 1.075775 0.000000 11 C 3.017428 3.413435 4.415254 1.315515 2.077270 12 H 2.680638 2.692348 3.618028 2.066646 3.025223 13 H 3.974006 4.423396 5.402777 2.098445 2.436996 14 C 3.107530 1.315515 2.077270 3.413435 4.415254 15 H 4.043179 2.098445 2.436996 4.423396 5.402777 16 H 3.292171 2.066646 3.025223 2.692348 3.618028 11 12 13 14 15 11 C 0.000000 12 H 1.069961 0.000000 13 H 1.072351 1.831684 0.000000 14 C 3.134427 2.349765 4.005918 0.000000 15 H 4.005918 3.144661 4.753738 1.072351 0.000000 16 H 2.349765 1.785313 3.144661 1.069961 1.831684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497224 -0.595996 -1.071653 2 1 0 -0.400087 -1.060603 -2.050487 3 1 0 -1.517417 -0.222287 -1.019169 4 6 0 0.497224 0.595996 -1.071653 5 1 0 0.400087 1.060603 -2.050487 6 1 0 1.517417 0.222287 -1.019169 7 6 0 0.315795 1.680686 -0.025543 8 1 0 0.755162 2.627462 -0.286053 9 6 0 -0.315795 -1.680686 -0.025543 10 1 0 -0.755162 -2.627462 -0.286053 11 6 0 0.315795 -1.535067 1.119214 12 1 0 0.685529 -0.571739 1.402257 13 1 0 0.433712 -2.336964 1.821348 14 6 0 -0.315795 1.535067 1.119214 15 1 0 -0.433712 2.336964 1.821348 16 1 0 -0.685529 0.571739 1.402257 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2450489 2.8236344 2.0998281 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7544705043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.677185309 A.U. after 12 cycles Convg = 0.6275D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000761917 0.001637887 -0.001286971 2 1 -0.000477982 -0.002402323 -0.001090118 3 1 0.000020496 0.000696450 0.002243567 4 6 0.001340989 0.001685868 -0.000528283 5 1 -0.000017749 -0.000443072 0.002644117 6 1 -0.000158259 -0.001487179 -0.001811714 7 6 -0.001535615 0.000606975 -0.004054463 8 1 -0.001172689 0.000085181 0.000502201 9 6 0.002205362 0.003237235 0.001954966 10 1 0.001069516 -0.000677374 -0.000178777 11 6 0.000177361 -0.001319933 -0.001065502 12 1 0.012898827 -0.005084740 -0.002406505 13 1 -0.000241527 -0.000351017 -0.001227764 14 6 -0.000362808 0.000255505 0.001646834 15 1 0.000314288 0.000768653 0.000999674 16 1 -0.013298294 0.002791884 0.003658737 ------------------------------------------------------------------- Cartesian Forces: Max 0.013298294 RMS 0.003169187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008193535 RMS 0.001452452 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.26D-02 DEPred=-9.60D-03 R= 1.31D+00 SS= 1.41D+00 RLast= 9.79D-01 DXNew= 2.5064D+00 2.9379D+00 Trust test= 1.31D+00 RLast= 9.79D-01 DXMaxT set to 2.51D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00515 0.00856 0.01271 0.01577 0.01589 Eigenvalues --- 0.02469 0.02859 0.03177 0.03587 0.03606 Eigenvalues --- 0.04213 0.05023 0.05249 0.05803 0.10082 Eigenvalues --- 0.10155 0.11860 0.12196 0.12495 0.12793 Eigenvalues --- 0.16000 0.16059 0.16244 0.18246 0.19117 Eigenvalues --- 0.21956 0.26572 0.27497 0.27893 0.29602 Eigenvalues --- 0.33739 0.37216 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37277 0.37662 0.50614 Eigenvalues --- 0.50949 0.694841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.85212528D-03 EMin= 5.15014567D-03 Quartic linear search produced a step of 0.84830. Iteration 1 RMS(Cart)= 0.07113635 RMS(Int)= 0.03833876 Iteration 2 RMS(Cart)= 0.02865313 RMS(Int)= 0.00461242 Iteration 3 RMS(Cart)= 0.00079257 RMS(Int)= 0.00456702 Iteration 4 RMS(Cart)= 0.00000237 RMS(Int)= 0.00456701 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00456701 ClnCor: largest displacement from symmetrization is 8.42D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05573 -0.00076 0.00567 -0.00579 -0.00012 2.05562 R2 2.05556 -0.00011 0.00163 -0.00097 0.00066 2.05622 R3 2.93350 -0.00088 -0.01034 -0.00509 -0.01723 2.91627 R4 2.86829 -0.00022 -0.00861 0.00108 -0.01068 2.85761 R5 2.05573 -0.00076 0.00567 -0.00579 -0.00012 2.05562 R6 2.05556 -0.00011 0.00163 -0.00097 0.00066 2.05622 R7 2.86829 -0.00022 -0.00861 0.00108 -0.01068 2.85761 R8 2.03292 0.00031 -0.00269 0.00279 0.00010 2.03302 R9 2.48596 0.00033 0.00064 0.00457 0.00460 2.49057 R10 2.03292 0.00031 -0.00269 0.00279 0.00010 2.03302 R11 2.48596 0.00033 0.00064 0.00457 0.00460 2.49057 R12 2.02193 -0.00027 0.00413 0.00394 0.01151 2.03344 R13 2.02645 0.00056 0.00346 -0.00001 0.00346 2.02990 R14 4.44041 0.00365 0.37589 0.04837 0.42526 4.86568 R15 4.44041 0.00365 0.37589 0.04837 0.42526 4.86568 R16 3.37375 0.00819 0.31848 0.07010 0.38928 3.76303 R17 2.02645 0.00056 0.00346 -0.00001 0.00346 2.02990 R18 2.02193 -0.00027 0.00413 0.00394 0.01151 2.03344 A1 1.84823 0.00014 -0.00742 0.00976 0.00234 1.85057 A2 1.84496 0.00221 -0.00483 0.02280 0.01624 1.86121 A3 1.87996 -0.00129 -0.00732 -0.00576 -0.01090 1.86906 A4 1.91454 -0.00117 0.00314 -0.00956 -0.00449 1.91005 A5 1.90114 0.00170 0.00631 0.01145 0.01598 1.91713 A6 2.06255 -0.00145 0.00784 -0.02479 -0.01761 2.04493 A7 1.84496 0.00221 -0.00483 0.02280 0.01624 1.86121 A8 1.91454 -0.00117 0.00314 -0.00956 -0.00449 1.91005 A9 2.06255 -0.00145 0.00784 -0.02479 -0.01761 2.04493 A10 1.84823 0.00014 -0.00742 0.00976 0.00234 1.85057 A11 1.87996 -0.00129 -0.00732 -0.00576 -0.01090 1.86906 A12 1.90114 0.00170 0.00631 0.01145 0.01598 1.91713 A13 1.99678 -0.00001 0.00855 -0.01292 -0.00447 1.99231 A14 2.18711 0.00187 0.00639 0.02518 0.03134 2.21845 A15 2.09929 -0.00186 -0.01469 -0.01225 -0.02696 2.07233 A16 1.99678 -0.00001 0.00855 -0.01292 -0.00447 1.99231 A17 2.18711 0.00187 0.00639 0.02518 0.03134 2.21845 A18 2.09929 -0.00186 -0.01469 -0.01225 -0.02696 2.07233 A19 2.08951 0.00017 0.04834 -0.00584 0.04587 2.13538 A20 2.14098 -0.00021 -0.03995 0.00782 -0.03435 2.10663 A21 1.57027 -0.00139 -0.01808 -0.00069 -0.01630 1.55397 A22 2.05112 0.00009 -0.00884 -0.00041 -0.01096 2.04016 A23 2.26330 0.00033 0.06626 0.00132 0.07561 2.33890 A24 2.24994 -0.00259 -0.03605 -0.01557 -0.06335 2.18659 A25 1.57027 -0.00139 -0.01808 -0.00069 -0.01630 1.55397 A26 2.14098 -0.00021 -0.03995 0.00782 -0.03435 2.10663 A27 2.08951 0.00017 0.04834 -0.00584 0.04587 2.13538 A28 2.26330 0.00033 0.06626 0.00132 0.07561 2.33890 A29 2.05112 0.00009 -0.00884 -0.00041 -0.01096 2.04016 A30 2.24994 -0.00259 -0.03605 -0.01557 -0.06335 2.18659 D1 0.72676 0.00130 -0.06464 -0.04028 -0.10396 0.62281 D2 -1.25868 0.00055 -0.05501 -0.05889 -0.11296 -1.37164 D3 2.83182 0.00044 -0.07291 -0.04577 -0.11681 2.71501 D4 -1.25868 0.00055 -0.05501 -0.05889 -0.11296 -1.37164 D5 3.03905 -0.00020 -0.04538 -0.07750 -0.12196 2.91709 D6 0.84637 -0.00031 -0.06327 -0.06438 -0.12581 0.72056 D7 2.83182 0.00044 -0.07291 -0.04577 -0.11681 2.71501 D8 0.84637 -0.00031 -0.06327 -0.06438 -0.12581 0.72056 D9 -1.34632 -0.00043 -0.08117 -0.05125 -0.12966 -1.47597 D10 -0.66423 0.00101 0.01118 0.06123 0.07388 -0.59035 D11 2.47625 0.00130 -0.01127 0.06948 0.06030 2.53655 D12 1.33284 0.00136 0.00189 0.07546 0.07893 1.41177 D13 -1.80986 0.00165 -0.02057 0.08372 0.06534 -1.74451 D14 -2.75115 0.00009 0.01807 0.05240 0.07276 -2.67839 D15 0.38933 0.00038 -0.00439 0.06066 0.05918 0.44851 D16 -2.75115 0.00009 0.01807 0.05240 0.07276 -2.67839 D17 0.38933 0.00038 -0.00439 0.06066 0.05918 0.44851 D18 -0.66423 0.00101 0.01118 0.06123 0.07388 -0.59035 D19 2.47625 0.00130 -0.01127 0.06948 0.06030 2.53655 D20 1.33284 0.00136 0.00189 0.07546 0.07893 1.41177 D21 -1.80986 0.00165 -0.02057 0.08372 0.06534 -1.74451 D22 0.72948 0.00100 0.01316 -0.03715 -0.03382 0.69566 D23 -3.12249 -0.00006 0.05894 -0.03016 0.02998 -3.09252 D24 0.08091 -0.00100 0.06873 -0.06076 0.01815 0.09907 D25 -2.41328 0.00131 -0.01086 -0.02845 -0.04794 -2.46122 D26 0.01793 0.00025 0.03492 -0.02145 0.01586 0.03379 D27 -3.06185 -0.00070 0.04471 -0.05206 0.00403 -3.05781 D28 0.08091 -0.00100 0.06873 -0.06076 0.01815 0.09907 D29 -3.12249 -0.00006 0.05894 -0.03016 0.02998 -3.09252 D30 0.72948 0.00100 0.01316 -0.03715 -0.03382 0.69566 D31 -3.06185 -0.00070 0.04471 -0.05206 0.00403 -3.05781 D32 0.01793 0.00025 0.03492 -0.02145 0.01586 0.03379 D33 -2.41328 0.00131 -0.01086 -0.02845 -0.04794 -2.46122 D34 0.68908 0.00072 -0.18580 0.02798 -0.15342 0.53566 D35 -2.39384 -0.00017 -0.17545 -0.00137 -0.16390 -2.55774 D36 -1.61669 0.00003 0.13672 0.02533 0.16188 -1.45481 D37 2.31903 0.00170 0.16365 0.01307 0.17192 2.49095 D38 -1.61669 0.00003 0.13672 0.02533 0.16188 -1.45481 D39 2.31903 0.00170 0.16365 0.01307 0.17192 2.49095 D40 0.68908 0.00072 -0.18580 0.02798 -0.15342 0.53566 D41 -2.39384 -0.00017 -0.17545 -0.00137 -0.16390 -2.55774 Item Value Threshold Converged? Maximum Force 0.008194 0.000450 NO RMS Force 0.001452 0.000300 NO Maximum Displacement 0.324566 0.001800 NO RMS Displacement 0.089376 0.001200 NO Predicted change in Energy=-2.356003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510358 -1.346595 0.092627 2 1 0 -1.170761 -0.704369 -0.717000 3 1 0 -2.597237 -1.296537 0.080144 4 6 0 -0.982562 -0.723408 1.402059 5 1 0 -1.022250 0.355789 1.271539 6 1 0 0.069572 -0.972895 1.523459 7 6 0 -1.736381 -1.045350 2.672810 8 1 0 -1.649898 -0.294274 3.438195 9 6 0 -1.057426 -2.751680 -0.234917 10 1 0 -1.052609 -2.978709 -1.286507 11 6 0 -0.668678 -3.680381 0.615603 12 1 0 -0.721551 -3.543349 1.681582 13 1 0 -0.323551 -4.635283 0.265016 14 6 0 -2.472748 -2.111910 2.911992 15 1 0 -3.002321 -2.215696 3.840777 16 1 0 -2.539035 -2.932893 2.219551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087786 0.000000 3 H 1.088103 1.738084 0.000000 4 C 1.543225 2.127485 2.164050 0.000000 5 H 2.127485 2.258379 2.574915 1.087786 0.000000 6 H 2.164050 2.574915 3.049553 1.088103 1.738084 7 C 2.607524 3.453550 2.743372 1.512183 2.106356 8 H 3.509939 4.202784 3.630219 2.185255 2.347535 9 C 1.512183 2.106356 2.141898 2.607524 3.453550 10 H 2.185255 2.347535 2.661450 3.509939 4.202784 11 C 2.535446 3.299177 3.112679 3.075829 4.104380 12 H 2.823601 3.743634 3.336311 2.845755 3.932153 13 H 3.500528 4.139348 4.043643 4.126733 5.139267 14 C 3.075829 4.104380 2.949525 2.535446 3.299177 15 H 4.126733 5.139267 3.892469 3.500528 4.139348 16 H 2.845755 3.932153 2.694089 2.823601 3.743634 6 7 8 9 10 6 H 0.000000 7 C 2.141898 0.000000 8 H 2.661450 1.075828 0.000000 9 C 2.743372 3.439102 4.458881 0.000000 10 H 3.630219 4.458881 5.466786 1.075828 0.000000 11 C 2.949525 3.509342 4.516141 1.317951 2.063437 12 H 2.694089 2.872702 3.808412 2.100600 3.039403 13 H 3.892469 4.547657 5.538286 2.082418 2.383901 14 C 3.112679 1.317951 2.063437 3.509342 4.516141 15 H 4.043643 2.082418 2.383901 4.547657 5.538286 16 H 3.336311 2.100600 3.039403 2.872702 3.808412 11 12 13 14 15 11 C 0.000000 12 H 1.076050 0.000000 13 H 1.074179 1.832316 0.000000 14 C 3.314842 2.574805 4.241809 0.000000 15 H 4.241809 3.409795 5.080972 1.074179 0.000000 16 H 2.574805 1.991310 3.409795 1.076050 1.832316 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521305 -0.568882 -1.041507 2 1 0 -0.496309 -1.014272 -2.033616 3 1 0 -1.517676 -0.146979 -0.926570 4 6 0 0.521305 0.568882 -1.041507 5 1 0 0.496309 1.014272 -2.033616 6 1 0 1.517676 0.146979 -0.926570 7 6 0 0.320410 1.689436 -0.046169 8 1 0 0.749461 2.628639 -0.348193 9 6 0 -0.320410 -1.689436 -0.046169 10 1 0 -0.749461 -2.628639 -0.348193 11 6 0 0.320410 -1.626155 1.103762 12 1 0 0.705954 -0.702110 1.497944 13 1 0 0.439943 -2.502103 1.713916 14 6 0 -0.320410 1.626155 1.103762 15 1 0 -0.439943 2.502103 1.713916 16 1 0 -0.705954 0.702110 1.497944 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3448251 2.6809657 2.0534905 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5163552874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.681574120 A.U. after 11 cycles Convg = 0.7056D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002323959 0.001979137 -0.002875058 2 1 -0.000567272 -0.001592282 -0.000199090 3 1 0.000697315 -0.000314774 0.000940963 4 6 0.003148619 0.002754244 0.000289945 5 1 0.000152279 -0.000789696 0.001499996 6 1 -0.000882781 -0.000749766 -0.000359569 7 6 -0.002911059 -0.002303492 -0.000397364 8 1 -0.000997996 0.000700949 0.000332990 9 6 0.002230853 -0.001600753 0.002529649 10 1 0.001088532 -0.000181293 -0.000616797 11 6 -0.002097684 -0.000975531 0.000245999 12 1 0.008002137 0.000127768 -0.004817814 13 1 -0.001277060 -0.000478818 0.001067371 14 6 0.001710762 -0.001245324 0.000966910 15 1 0.000940255 -0.001454379 -0.000011564 16 1 -0.006912938 0.006124011 0.001403434 ------------------------------------------------------------------- Cartesian Forces: Max 0.008002137 RMS 0.002355503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004125236 RMS 0.001022627 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -4.39D-03 DEPred=-2.36D-03 R= 1.86D+00 SS= 1.41D+00 RLast= 9.76D-01 DXNew= 4.2152D+00 2.9275D+00 Trust test= 1.86D+00 RLast= 9.76D-01 DXMaxT set to 2.93D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00462 0.00815 0.00976 0.01511 0.01573 Eigenvalues --- 0.02395 0.02638 0.03247 0.03571 0.03585 Eigenvalues --- 0.04403 0.05255 0.05258 0.05850 0.09923 Eigenvalues --- 0.10002 0.11542 0.11963 0.12248 0.12731 Eigenvalues --- 0.15994 0.16032 0.16154 0.18327 0.18929 Eigenvalues --- 0.21895 0.26804 0.27749 0.27861 0.30382 Eigenvalues --- 0.33610 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37239 0.37276 0.37660 0.50566 Eigenvalues --- 0.51237 0.695011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.14877081D-03 EMin= 4.62104859D-03 Quartic linear search produced a step of 0.22092. Iteration 1 RMS(Cart)= 0.02796401 RMS(Int)= 0.00058684 Iteration 2 RMS(Cart)= 0.00035235 RMS(Int)= 0.00051622 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00051622 ClnCor: largest displacement from symmetrization is 6.11D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05562 -0.00097 -0.00003 -0.00255 -0.00258 2.05304 R2 2.05622 -0.00072 0.00015 -0.00209 -0.00194 2.05428 R3 2.91627 0.00205 -0.00381 0.01272 0.00861 2.92488 R4 2.85761 0.00118 -0.00236 0.00788 0.00506 2.86268 R5 2.05562 -0.00097 -0.00003 -0.00255 -0.00258 2.05304 R6 2.05622 -0.00072 0.00015 -0.00209 -0.00194 2.05428 R7 2.85761 0.00118 -0.00236 0.00788 0.00506 2.86268 R8 2.03302 0.00065 0.00002 0.00194 0.00197 2.03499 R9 2.49057 -0.00215 0.00102 -0.00322 -0.00227 2.48830 R10 2.03302 0.00065 0.00002 0.00194 0.00197 2.03499 R11 2.49057 -0.00215 0.00102 -0.00322 -0.00227 2.48830 R12 2.03344 -0.00296 0.00254 -0.00760 -0.00458 2.02886 R13 2.02990 -0.00033 0.00076 -0.00134 -0.00058 2.02933 R14 4.86568 0.00132 0.09395 0.03905 0.13307 4.99875 R15 4.86568 0.00132 0.09395 0.03905 0.13307 4.99875 R16 3.76303 0.00413 0.08600 0.06041 0.14671 3.90974 R17 2.02990 -0.00033 0.00076 -0.00134 -0.00058 2.02933 R18 2.03344 -0.00296 0.00254 -0.00760 -0.00458 2.02886 A1 1.85057 0.00000 0.00052 0.00178 0.00226 1.85284 A2 1.86121 0.00141 0.00359 0.01072 0.01411 1.87532 A3 1.86906 -0.00036 -0.00241 -0.00066 -0.00261 1.86645 A4 1.91005 -0.00014 -0.00099 -0.00255 -0.00325 1.90680 A5 1.91713 0.00038 0.00353 -0.00622 -0.00299 1.91413 A6 2.04493 -0.00116 -0.00389 -0.00200 -0.00617 2.03876 A7 1.86121 0.00141 0.00359 0.01072 0.01411 1.87532 A8 1.91005 -0.00014 -0.00099 -0.00255 -0.00325 1.90680 A9 2.04493 -0.00116 -0.00389 -0.00200 -0.00617 2.03876 A10 1.85057 0.00000 0.00052 0.00178 0.00226 1.85284 A11 1.86906 -0.00036 -0.00241 -0.00066 -0.00261 1.86645 A12 1.91713 0.00038 0.00353 -0.00622 -0.00299 1.91413 A13 1.99231 0.00007 -0.00099 0.00084 0.00000 1.99231 A14 2.21845 0.00069 0.00692 0.00141 0.00800 2.22645 A15 2.07233 -0.00076 -0.00595 -0.00211 -0.00792 2.06441 A16 1.99231 0.00007 -0.00099 0.00084 0.00000 1.99231 A17 2.21845 0.00069 0.00692 0.00141 0.00800 2.22645 A18 2.07233 -0.00076 -0.00595 -0.00211 -0.00792 2.06441 A19 2.13538 0.00034 0.01013 -0.00794 0.00250 2.13788 A20 2.10663 0.00016 -0.00759 0.00589 -0.00200 2.10462 A21 1.55397 -0.00031 -0.00360 -0.00149 -0.00502 1.54895 A22 2.04016 -0.00050 -0.00242 0.00269 0.00009 2.04025 A23 2.33890 -0.00043 0.01670 -0.00771 0.00998 2.34889 A24 2.18659 -0.00036 -0.01399 0.00195 -0.01317 2.17343 A25 1.55397 -0.00031 -0.00360 -0.00149 -0.00502 1.54895 A26 2.10663 0.00016 -0.00759 0.00589 -0.00200 2.10462 A27 2.13538 0.00034 0.01013 -0.00794 0.00250 2.13788 A28 2.33890 -0.00043 0.01670 -0.00771 0.00998 2.34889 A29 2.04016 -0.00050 -0.00242 0.00269 0.00009 2.04025 A30 2.18659 -0.00036 -0.01399 0.00195 -0.01317 2.17343 D1 0.62281 0.00070 -0.02297 -0.02909 -0.05188 0.57093 D2 -1.37164 0.00003 -0.02495 -0.03552 -0.06033 -1.43198 D3 2.71501 0.00057 -0.02580 -0.02304 -0.04847 2.66654 D4 -1.37164 0.00003 -0.02495 -0.03552 -0.06033 -1.43198 D5 2.91709 -0.00064 -0.02694 -0.04195 -0.06879 2.84830 D6 0.72056 -0.00010 -0.02779 -0.02947 -0.05692 0.66364 D7 2.71501 0.00057 -0.02580 -0.02304 -0.04847 2.66654 D8 0.72056 -0.00010 -0.02779 -0.02947 -0.05692 0.66364 D9 -1.47597 0.00044 -0.02864 -0.01700 -0.04506 -1.52103 D10 -0.59035 0.00052 0.01632 0.02251 0.03899 -0.55136 D11 2.53655 0.00081 0.01332 0.03414 0.04783 2.58438 D12 1.41177 0.00052 0.01744 0.02111 0.03875 1.45052 D13 -1.74451 0.00081 0.01444 0.03274 0.04759 -1.69692 D14 -2.67839 -0.00028 0.01607 0.01041 0.02670 -2.65169 D15 0.44851 0.00001 0.01307 0.02205 0.03555 0.48406 D16 -2.67839 -0.00028 0.01607 0.01041 0.02670 -2.65169 D17 0.44851 0.00001 0.01307 0.02205 0.03555 0.48406 D18 -0.59035 0.00052 0.01632 0.02251 0.03899 -0.55136 D19 2.53655 0.00081 0.01332 0.03414 0.04783 2.58438 D20 1.41177 0.00052 0.01744 0.02111 0.03875 1.45052 D21 -1.74451 0.00081 0.01444 0.03274 0.04759 -1.69692 D22 0.69566 -0.00014 -0.00747 -0.02293 -0.03153 0.66413 D23 -3.09252 -0.00091 0.00662 -0.03060 -0.02402 -3.11654 D24 0.09907 -0.00096 0.00401 -0.04634 -0.04124 0.05782 D25 -2.46122 0.00017 -0.01059 -0.01080 -0.02230 -2.48352 D26 0.03379 -0.00060 0.00350 -0.01847 -0.01479 0.01899 D27 -3.05781 -0.00064 0.00089 -0.03420 -0.03202 -3.08983 D28 0.09907 -0.00096 0.00401 -0.04634 -0.04124 0.05782 D29 -3.09252 -0.00091 0.00662 -0.03060 -0.02402 -3.11654 D30 0.69566 -0.00014 -0.00747 -0.02293 -0.03153 0.66413 D31 -3.05781 -0.00064 0.00089 -0.03420 -0.03202 -3.08983 D32 0.03379 -0.00060 0.00350 -0.01847 -0.01479 0.01899 D33 -2.46122 0.00017 -0.01059 -0.01080 -0.02230 -2.48352 D34 0.53566 0.00134 -0.03389 0.04406 0.01044 0.54610 D35 -2.55774 0.00128 -0.03621 0.02880 -0.00612 -2.56386 D36 -1.45481 -0.00148 0.03576 -0.01825 0.01737 -1.43744 D37 2.49095 -0.00095 0.03798 -0.01906 0.01831 2.50926 D38 -1.45481 -0.00148 0.03576 -0.01825 0.01737 -1.43744 D39 2.49095 -0.00095 0.03798 -0.01906 0.01831 2.50926 D40 0.53566 0.00134 -0.03389 0.04406 0.01044 0.54610 D41 -2.55774 0.00128 -0.03621 0.02880 -0.00612 -2.56386 Item Value Threshold Converged? Maximum Force 0.004125 0.000450 NO RMS Force 0.001023 0.000300 NO Maximum Displacement 0.074608 0.001800 NO RMS Displacement 0.028010 0.001200 NO Predicted change in Energy=-6.837980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515927 -1.351324 0.094450 2 1 0 -1.208522 -0.704937 -0.722863 3 1 0 -2.602707 -1.328631 0.105812 4 6 0 -0.978749 -0.728758 1.405739 5 1 0 -0.985523 0.350418 1.280646 6 1 0 0.062698 -1.011649 1.536484 7 6 0 -1.752217 -1.031094 2.672684 8 1 0 -1.678142 -0.266341 3.427213 9 6 0 -1.038557 -2.748526 -0.244299 10 1 0 -1.016756 -2.962973 -1.299375 11 6 0 -0.655512 -3.690787 0.591916 12 1 0 -0.694112 -3.566630 1.657641 13 1 0 -0.314141 -4.640752 0.225535 14 6 0 -2.484648 -2.094242 2.931713 15 1 0 -3.007081 -2.183534 3.865680 16 1 0 -2.567896 -2.917780 2.247952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086423 0.000000 3 H 1.087076 1.737655 0.000000 4 C 1.547781 2.141101 2.164924 0.000000 5 H 2.141101 2.275423 2.610503 1.086423 0.000000 6 H 2.164924 2.610503 3.041658 1.087076 1.737655 7 C 2.608768 3.454233 2.720422 1.514862 2.105746 8 H 3.508675 4.199528 3.607629 2.188454 2.338346 9 C 1.514862 2.105746 2.141318 2.608768 3.454233 10 H 2.188454 2.338346 2.675978 3.508675 4.199528 11 C 2.541825 3.309043 3.099620 3.088755 4.112735 12 H 2.833112 3.757752 3.325590 2.863213 3.945923 13 H 3.504541 4.146084 4.027655 4.139841 5.145463 14 C 3.088755 4.112735 2.930157 2.541825 3.309043 15 H 4.139841 5.145463 3.876982 3.504541 4.146084 16 H 2.863213 3.945923 2.667465 2.833112 3.757752 6 7 8 9 10 6 H 0.000000 7 C 2.141318 0.000000 8 H 2.675978 1.076869 0.000000 9 C 2.720422 3.459433 4.477757 0.000000 10 H 3.607629 4.477757 5.481777 1.076869 0.000000 11 C 2.930157 3.550538 4.561963 1.316752 2.058444 12 H 2.667465 2.928966 3.871899 2.098884 3.035201 13 H 3.876982 4.591975 5.589875 2.079913 2.373596 14 C 3.099620 1.316752 2.058444 3.550538 4.561963 15 H 4.027655 2.079913 2.373596 4.591975 5.589875 16 H 3.325590 2.098884 3.035201 2.928966 3.871899 11 12 13 14 15 11 C 0.000000 12 H 1.073627 0.000000 13 H 1.073873 1.830039 0.000000 14 C 3.371846 2.645223 4.303395 0.000000 15 H 4.303395 3.483994 5.151747 1.073873 0.000000 16 H 2.645223 2.068946 3.483994 1.073627 1.830039 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528593 -0.565240 -1.033870 2 1 0 -0.537916 -1.002514 -2.028364 3 1 0 -1.514952 -0.133567 -0.883910 4 6 0 0.528593 0.565240 -1.033870 5 1 0 0.537916 1.002514 -2.028364 6 1 0 1.514952 0.133567 -0.883910 7 6 0 0.314653 1.700856 -0.054374 8 1 0 0.733211 2.640998 -0.371532 9 6 0 -0.314653 -1.700856 -0.054374 10 1 0 -0.733211 -2.640998 -0.371532 11 6 0 0.314653 -1.656300 1.101405 12 1 0 0.716648 -0.746022 1.504479 13 1 0 0.420601 -2.541303 1.700360 14 6 0 -0.314653 1.656300 1.101405 15 1 0 -0.420601 2.541303 1.700360 16 1 0 -0.716648 0.746022 1.504479 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3814073 2.6275216 2.0281940 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9429078681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.682581678 A.U. after 10 cycles Convg = 0.5521D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000877182 0.000749796 -0.000985169 2 1 -0.000034892 -0.000259853 0.000345782 3 1 0.000235393 -0.000263710 0.000460127 4 6 0.001174850 0.000958758 0.000052050 5 1 -0.000084378 -0.000424731 0.000028100 6 1 -0.000359703 -0.000449801 -0.000070446 7 6 -0.001002979 -0.000270382 0.000588881 8 1 0.000068493 0.000170894 -0.000138686 9 6 0.000801895 -0.000883798 0.000041469 10 1 -0.000000681 0.000218334 -0.000073890 11 6 -0.000938785 -0.000455175 0.000348876 12 1 0.005489497 0.000145578 -0.002243129 13 1 -0.000569971 -0.000478038 0.001169121 14 6 0.000726547 -0.000763028 0.000316439 15 1 0.000251104 -0.001352195 -0.000169548 16 1 -0.004879209 0.003357350 0.000330021 ------------------------------------------------------------------- Cartesian Forces: Max 0.005489497 RMS 0.001332667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002819439 RMS 0.000547486 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -1.01D-03 DEPred=-6.84D-04 R= 1.47D+00 SS= 1.41D+00 RLast= 3.42D-01 DXNew= 4.9234D+00 1.0269D+00 Trust test= 1.47D+00 RLast= 3.42D-01 DXMaxT set to 2.93D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00353 0.00803 0.00963 0.01487 0.01567 Eigenvalues --- 0.02183 0.02657 0.03279 0.03336 0.03614 Eigenvalues --- 0.03844 0.05079 0.05247 0.06011 0.09880 Eigenvalues --- 0.10090 0.11418 0.11816 0.12190 0.12671 Eigenvalues --- 0.15970 0.16004 0.16198 0.18260 0.18635 Eigenvalues --- 0.21888 0.26967 0.27821 0.28048 0.30615 Eigenvalues --- 0.33167 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37272 0.37296 0.37635 0.50552 Eigenvalues --- 0.51197 0.696111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.15002453D-04 EMin= 3.53126370D-03 Quartic linear search produced a step of 0.97571. Iteration 1 RMS(Cart)= 0.03340920 RMS(Int)= 0.00051343 Iteration 2 RMS(Cart)= 0.00056647 RMS(Int)= 0.00017892 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00017892 ClnCor: largest displacement from symmetrization is 1.38D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05304 -0.00042 -0.00251 -0.00033 -0.00285 2.05020 R2 2.05428 -0.00024 -0.00189 0.00013 -0.00176 2.05251 R3 2.92488 0.00017 0.00840 -0.00280 0.00558 2.93046 R4 2.86268 0.00044 0.00494 0.00012 0.00511 2.86779 R5 2.05304 -0.00042 -0.00251 -0.00033 -0.00285 2.05020 R6 2.05428 -0.00024 -0.00189 0.00013 -0.00176 2.05251 R7 2.86268 0.00044 0.00494 0.00012 0.00511 2.86779 R8 2.03499 0.00003 0.00192 -0.00105 0.00087 2.03586 R9 2.48830 -0.00028 -0.00221 0.00144 -0.00073 2.48757 R10 2.03499 0.00003 0.00192 -0.00105 0.00087 2.03586 R11 2.48830 -0.00028 -0.00221 0.00144 -0.00073 2.48757 R12 2.02886 -0.00127 -0.00447 -0.00011 -0.00456 2.02430 R13 2.02933 -0.00016 -0.00057 -0.00009 -0.00066 2.02867 R14 4.99875 0.00059 0.12984 0.02427 0.15393 5.15268 R15 4.99875 0.00059 0.12984 0.02427 0.15393 5.15268 R16 3.90974 0.00282 0.14315 0.04524 0.18872 4.09846 R17 2.02933 -0.00016 -0.00057 -0.00009 -0.00066 2.02867 R18 2.02886 -0.00127 -0.00447 -0.00011 -0.00456 2.02430 A1 1.85284 0.00014 0.00221 0.00410 0.00628 1.85912 A2 1.87532 0.00018 0.01377 -0.00593 0.00799 1.88331 A3 1.86645 0.00002 -0.00255 0.00589 0.00353 1.86998 A4 1.90680 -0.00013 -0.00317 -0.00168 -0.00493 1.90187 A5 1.91413 0.00023 -0.00292 -0.00105 -0.00405 1.91008 A6 2.03876 -0.00039 -0.00602 -0.00072 -0.00708 2.03169 A7 1.87532 0.00018 0.01377 -0.00593 0.00799 1.88331 A8 1.90680 -0.00013 -0.00317 -0.00168 -0.00493 1.90187 A9 2.03876 -0.00039 -0.00602 -0.00072 -0.00708 2.03169 A10 1.85284 0.00014 0.00221 0.00410 0.00628 1.85912 A11 1.86645 0.00002 -0.00255 0.00589 0.00353 1.86998 A12 1.91413 0.00023 -0.00292 -0.00105 -0.00405 1.91008 A13 1.99231 -0.00017 0.00000 0.00066 0.00082 1.99313 A14 2.22645 -0.00010 0.00780 -0.00883 -0.00155 2.22489 A15 2.06441 0.00027 -0.00773 0.00823 0.00066 2.06508 A16 1.99231 -0.00017 0.00000 0.00066 0.00082 1.99313 A17 2.22645 -0.00010 0.00780 -0.00883 -0.00155 2.22489 A18 2.06441 0.00027 -0.00773 0.00823 0.00066 2.06508 A19 2.13788 0.00033 0.00244 -0.00384 -0.00190 2.13598 A20 2.10462 0.00033 -0.00196 0.00633 0.00453 2.10915 A21 1.54895 -0.00031 -0.00490 -0.01021 -0.01527 1.53368 A22 2.04025 -0.00066 0.00009 -0.00253 -0.00232 2.03793 A23 2.34889 -0.00052 0.00974 -0.00488 0.00478 2.35367 A24 2.17343 -0.00057 -0.01285 -0.00338 -0.01622 2.15721 A25 1.54895 -0.00031 -0.00490 -0.01021 -0.01527 1.53368 A26 2.10462 0.00033 -0.00196 0.00633 0.00453 2.10915 A27 2.13788 0.00033 0.00244 -0.00384 -0.00190 2.13598 A28 2.34889 -0.00052 0.00974 -0.00488 0.00478 2.35367 A29 2.04025 -0.00066 0.00009 -0.00253 -0.00232 2.03793 A30 2.17343 -0.00057 -0.01285 -0.00338 -0.01622 2.15721 D1 0.57093 0.00006 -0.05062 -0.02616 -0.07675 0.49418 D2 -1.43198 -0.00013 -0.05887 -0.02698 -0.08585 -1.51782 D3 2.66654 -0.00003 -0.04729 -0.02353 -0.07072 2.59583 D4 -1.43198 -0.00013 -0.05887 -0.02698 -0.08585 -1.51782 D5 2.84830 -0.00032 -0.06712 -0.02779 -0.09495 2.75336 D6 0.66364 -0.00022 -0.05554 -0.02435 -0.07981 0.58382 D7 2.66654 -0.00003 -0.04729 -0.02353 -0.07072 2.59583 D8 0.66364 -0.00022 -0.05554 -0.02435 -0.07981 0.58382 D9 -1.52103 -0.00012 -0.04396 -0.02090 -0.06468 -1.58571 D10 -0.55136 -0.00015 0.03804 -0.01263 0.02533 -0.52603 D11 2.58438 -0.00010 0.04667 -0.00116 0.04553 2.62991 D12 1.45052 0.00015 0.03781 -0.00520 0.03255 1.48307 D13 -1.69692 0.00020 0.04644 0.00627 0.05275 -1.64418 D14 -2.65169 -0.00014 0.02605 -0.00898 0.01690 -2.63479 D15 0.48406 -0.00009 0.03468 0.00249 0.03709 0.52115 D16 -2.65169 -0.00014 0.02605 -0.00898 0.01690 -2.63479 D17 0.48406 -0.00009 0.03468 0.00249 0.03709 0.52115 D18 -0.55136 -0.00015 0.03804 -0.01263 0.02533 -0.52603 D19 2.58438 -0.00010 0.04667 -0.00116 0.04553 2.62991 D20 1.45052 0.00015 0.03781 -0.00520 0.03255 1.48307 D21 -1.69692 0.00020 0.04644 0.00627 0.05275 -1.64418 D22 0.66413 0.00037 -0.03076 0.00419 -0.02665 0.63749 D23 -3.11654 -0.00039 -0.02344 -0.00760 -0.03121 3.13544 D24 0.05782 -0.00042 -0.04024 -0.00601 -0.04649 0.01133 D25 -2.48352 0.00043 -0.02176 0.01605 -0.00572 -2.48924 D26 0.01899 -0.00033 -0.01443 0.00426 -0.01028 0.00871 D27 -3.08983 -0.00037 -0.03124 0.00585 -0.02557 -3.11540 D28 0.05782 -0.00042 -0.04024 -0.00601 -0.04649 0.01133 D29 -3.11654 -0.00039 -0.02344 -0.00760 -0.03121 3.13544 D30 0.66413 0.00037 -0.03076 0.00419 -0.02665 0.63749 D31 -3.08983 -0.00037 -0.03124 0.00585 -0.02557 -3.11540 D32 0.01899 -0.00033 -0.01443 0.00426 -0.01028 0.00871 D33 -2.48352 0.00043 -0.02176 0.01605 -0.00572 -2.48924 D34 0.54610 0.00088 0.01019 0.01333 0.02316 0.56926 D35 -2.56386 0.00083 -0.00597 0.01470 0.00834 -2.55552 D36 -1.43744 -0.00127 0.01694 -0.02607 -0.00910 -1.44654 D37 2.50926 -0.00094 0.01787 -0.01847 -0.00055 2.50872 D38 -1.43744 -0.00127 0.01694 -0.02607 -0.00910 -1.44654 D39 2.50926 -0.00094 0.01787 -0.01847 -0.00055 2.50872 D40 0.54610 0.00088 0.01019 0.01333 0.02316 0.56926 D41 -2.56386 0.00083 -0.00597 0.01470 0.00834 -2.55552 Item Value Threshold Converged? Maximum Force 0.002819 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.112570 0.001800 NO RMS Displacement 0.033484 0.001200 NO Predicted change in Energy=-4.617399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525535 -1.360618 0.101104 2 1 0 -1.260270 -0.700234 -0.717781 3 1 0 -2.610597 -1.374640 0.147473 4 6 0 -0.972971 -0.741444 1.411091 5 1 0 -0.935634 0.335045 1.281390 6 1 0 0.052194 -1.071218 1.552484 7 6 0 -1.769443 -1.012438 2.674106 8 1 0 -1.692799 -0.238073 3.419172 9 6 0 -1.017428 -2.744785 -0.257953 10 1 0 -0.994204 -2.945923 -1.316085 11 6 0 -0.630780 -3.694961 0.566964 12 1 0 -0.649789 -3.573641 1.631115 13 1 0 -0.293122 -4.643487 0.194487 14 6 0 -2.505771 -2.069351 2.945351 15 1 0 -3.023410 -2.153879 3.882025 16 1 0 -2.608234 -2.887891 2.261983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084917 0.000000 3 H 1.086143 1.739790 0.000000 4 C 1.550732 2.148565 2.163212 0.000000 5 H 2.148565 2.274616 2.648451 1.084917 0.000000 6 H 2.163212 2.648451 3.025984 1.086143 1.739790 7 C 2.607884 3.444070 2.687490 1.517568 2.109645 8 H 3.506803 4.185099 3.583037 2.191786 2.339204 9 C 1.517568 2.109645 2.140060 2.607884 3.444070 10 H 2.191786 2.339204 2.687686 3.506803 4.185099 11 C 2.542984 3.318918 3.078886 3.090778 4.104179 12 H 2.829371 3.761179 3.298722 2.859056 3.934697 13 H 3.507818 4.161352 4.007276 4.143460 5.136142 14 C 3.090778 4.104179 2.884741 2.542984 3.318918 15 H 4.143460 5.136142 3.837252 3.507818 4.161352 16 H 2.859056 3.934697 2.600209 2.829371 3.761179 6 7 8 9 10 6 H 0.000000 7 C 2.140060 0.000000 8 H 2.687686 1.077329 0.000000 9 C 2.687490 3.487624 4.501220 0.000000 10 H 3.583037 4.501220 5.499377 1.077329 0.000000 11 C 2.884741 3.596183 4.605763 1.316366 2.058885 12 H 2.600209 2.983491 3.925689 2.095409 3.032926 13 H 3.837252 4.638162 5.636076 2.081920 2.378039 14 C 3.078886 1.316366 2.058885 3.596183 4.605763 15 H 4.007276 2.081920 2.378039 4.638162 5.636076 16 H 3.298722 2.095409 3.032926 2.983491 3.925689 11 12 13 14 15 11 C 0.000000 12 H 1.071214 0.000000 13 H 1.073523 1.826385 0.000000 14 C 3.437285 2.726678 4.369124 0.000000 15 H 4.369124 3.566006 5.220206 1.073523 0.000000 16 H 2.726678 2.168814 3.566006 1.071214 1.826385 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539566 -0.556831 -1.018554 2 1 0 -0.590351 -0.972088 -2.019567 3 1 0 -1.509059 -0.109024 -0.820414 4 6 0 0.539566 0.556831 -1.018554 5 1 0 0.590351 0.972088 -2.019567 6 1 0 1.509059 0.109024 -0.820414 7 6 0 0.313887 1.715330 -0.064634 8 1 0 0.738781 2.648582 -0.395002 9 6 0 -0.313887 -1.715330 -0.064634 10 1 0 -0.738781 -2.648582 -0.395002 11 6 0 0.313887 -1.689736 1.092113 12 1 0 0.739900 -0.792771 1.493942 13 1 0 0.407220 -2.578141 1.687493 14 6 0 -0.313887 1.689736 1.092113 15 1 0 -0.407220 2.578141 1.687493 16 1 0 -0.739900 0.792771 1.493942 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4501685 2.5671649 2.0083001 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.4988374011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.683219598 A.U. after 10 cycles Convg = 0.5282D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000629443 -0.000468786 0.000473820 2 1 0.000027838 0.000315321 0.000050188 3 1 -0.000114523 -0.000041386 -0.000553646 4 6 -0.000791492 -0.000461343 0.000034165 5 1 0.000048942 0.000125376 -0.000290872 6 1 0.000177736 0.000404216 0.000355489 7 6 0.001243739 0.000271033 0.001216901 8 1 0.000460874 -0.000320950 -0.000169419 9 6 -0.001290129 -0.000537300 -0.001071481 10 1 -0.000499722 0.000097971 0.000291198 11 6 0.000110916 0.000425318 -0.000409122 12 1 0.003176237 0.000045863 0.000447120 13 1 0.000124811 -0.000246989 0.000711831 14 6 0.000064295 0.000580354 -0.000140121 15 1 -0.000285840 -0.000677283 -0.000207044 16 1 -0.003083125 0.000488585 -0.000739006 ------------------------------------------------------------------- Cartesian Forces: Max 0.003176237 RMS 0.000815072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001668450 RMS 0.000417626 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -6.38D-04 DEPred=-4.62D-04 R= 1.38D+00 SS= 1.41D+00 RLast= 4.10D-01 DXNew= 4.9234D+00 1.2308D+00 Trust test= 1.38D+00 RLast= 4.10D-01 DXMaxT set to 2.93D+00 Eigenvalues --- 0.00309 0.00785 0.00955 0.01428 0.01571 Eigenvalues --- 0.02053 0.02714 0.02957 0.03326 0.03688 Eigenvalues --- 0.03787 0.04977 0.05253 0.06239 0.09809 Eigenvalues --- 0.10034 0.11221 0.11768 0.12173 0.12582 Eigenvalues --- 0.15729 0.16001 0.16200 0.18172 0.18229 Eigenvalues --- 0.21930 0.27249 0.27894 0.28005 0.30954 Eigenvalues --- 0.33913 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37273 0.37332 0.37654 0.50546 Eigenvalues --- 0.51124 0.697451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-6.99390424D-05. DIIS coeffs: 1.37747 -0.37747 Iteration 1 RMS(Cart)= 0.01738499 RMS(Int)= 0.00019507 Iteration 2 RMS(Cart)= 0.00018311 RMS(Int)= 0.00011952 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011952 ClnCor: largest displacement from symmetrization is 5.17D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05020 0.00016 -0.00107 0.00009 -0.00099 2.04921 R2 2.05251 0.00009 -0.00067 -0.00010 -0.00077 2.05174 R3 2.93046 0.00026 0.00210 0.00515 0.00714 2.93760 R4 2.86779 -0.00024 0.00193 0.00080 0.00281 2.87060 R5 2.05020 0.00016 -0.00107 0.00009 -0.00099 2.04921 R6 2.05251 0.00009 -0.00067 -0.00010 -0.00077 2.05174 R7 2.86779 -0.00024 0.00193 0.00080 0.00281 2.87060 R8 2.03586 -0.00032 0.00033 -0.00074 -0.00041 2.03544 R9 2.48757 0.00033 -0.00028 -0.00063 -0.00080 2.48677 R10 2.03586 -0.00032 0.00033 -0.00074 -0.00041 2.03544 R11 2.48757 0.00033 -0.00028 -0.00063 -0.00080 2.48677 R12 2.02430 0.00065 -0.00172 0.00151 -0.00020 2.02410 R13 2.02867 0.00001 -0.00025 -0.00001 -0.00026 2.02840 R14 5.15268 0.00003 0.05810 0.03054 0.08852 5.24120 R15 5.15268 0.00003 0.05810 0.03054 0.08852 5.24120 R16 4.09846 0.00167 0.07124 0.05459 0.12594 4.22441 R17 2.02867 0.00001 -0.00025 -0.00001 -0.00026 2.02840 R18 2.02430 0.00065 -0.00172 0.00151 -0.00020 2.02410 A1 1.85912 -0.00014 0.00237 -0.00308 -0.00073 1.85838 A2 1.88331 -0.00003 0.00302 -0.00022 0.00296 1.88627 A3 1.86998 0.00000 0.00133 -0.00135 0.00002 1.87000 A4 1.90187 0.00021 -0.00186 0.00289 0.00095 1.90282 A5 1.91008 -0.00001 -0.00153 -0.00200 -0.00349 1.90659 A6 2.03169 -0.00006 -0.00267 0.00314 0.00028 2.03197 A7 1.88331 -0.00003 0.00302 -0.00022 0.00296 1.88627 A8 1.90187 0.00021 -0.00186 0.00289 0.00095 1.90282 A9 2.03169 -0.00006 -0.00267 0.00314 0.00028 2.03197 A10 1.85912 -0.00014 0.00237 -0.00308 -0.00073 1.85838 A11 1.86998 0.00000 0.00133 -0.00135 0.00002 1.87000 A12 1.91008 -0.00001 -0.00153 -0.00200 -0.00349 1.90659 A13 1.99313 -0.00004 0.00031 0.00176 0.00207 1.99520 A14 2.22489 -0.00036 -0.00059 -0.00405 -0.00472 2.22017 A15 2.06508 0.00040 0.00025 0.00236 0.00262 2.06770 A16 1.99313 -0.00004 0.00031 0.00176 0.00207 1.99520 A17 2.22489 -0.00036 -0.00059 -0.00405 -0.00472 2.22017 A18 2.06508 0.00040 0.00025 0.00236 0.00262 2.06770 A19 2.13598 0.00037 -0.00072 -0.00201 -0.00288 2.13310 A20 2.10915 0.00014 0.00171 0.00339 0.00506 2.11422 A21 1.53368 -0.00034 -0.00576 -0.01339 -0.01920 1.51448 A22 2.03793 -0.00051 -0.00087 -0.00146 -0.00217 2.03575 A23 2.35367 -0.00032 0.00181 -0.00220 -0.00048 2.35319 A24 2.15721 -0.00084 -0.00612 -0.00674 -0.01297 2.14424 A25 1.53368 -0.00034 -0.00576 -0.01339 -0.01920 1.51448 A26 2.10915 0.00014 0.00171 0.00339 0.00506 2.11422 A27 2.13598 0.00037 -0.00072 -0.00201 -0.00288 2.13310 A28 2.35367 -0.00032 0.00181 -0.00220 -0.00048 2.35319 A29 2.03793 -0.00051 -0.00087 -0.00146 -0.00217 2.03575 A30 2.15721 -0.00084 -0.00612 -0.00674 -0.01297 2.14424 D1 0.49418 -0.00018 -0.02897 0.00182 -0.02718 0.46700 D2 -1.51782 -0.00011 -0.03240 0.00407 -0.02839 -1.54621 D3 2.59583 -0.00024 -0.02669 0.00198 -0.02469 2.57113 D4 -1.51782 -0.00011 -0.03240 0.00407 -0.02839 -1.54621 D5 2.75336 -0.00004 -0.03584 0.00631 -0.02960 2.72376 D6 0.58382 -0.00017 -0.03013 0.00423 -0.02590 0.55792 D7 2.59583 -0.00024 -0.02669 0.00198 -0.02469 2.57113 D8 0.58382 -0.00017 -0.03013 0.00423 -0.02590 0.55792 D9 -1.58571 -0.00030 -0.02441 0.00215 -0.02221 -1.60792 D10 -0.52603 -0.00017 0.00956 -0.01271 -0.00326 -0.52929 D11 2.62991 -0.00046 0.01718 -0.01834 -0.00122 2.62869 D12 1.48307 -0.00033 0.01229 -0.01807 -0.00586 1.47721 D13 -1.64418 -0.00062 0.01991 -0.02370 -0.00383 -1.64800 D14 -2.63479 -0.00009 0.00638 -0.01345 -0.00729 -2.64207 D15 0.52115 -0.00038 0.01400 -0.01908 -0.00525 0.51590 D16 -2.63479 -0.00009 0.00638 -0.01345 -0.00729 -2.64207 D17 0.52115 -0.00038 0.01400 -0.01908 -0.00525 0.51590 D18 -0.52603 -0.00017 0.00956 -0.01271 -0.00326 -0.52929 D19 2.62991 -0.00046 0.01718 -0.01834 -0.00122 2.62869 D20 1.48307 -0.00033 0.01229 -0.01807 -0.00586 1.47721 D21 -1.64418 -0.00062 0.01991 -0.02370 -0.00383 -1.64800 D22 0.63749 0.00084 -0.01006 0.01840 0.00816 0.64564 D23 3.13544 0.00019 -0.01178 0.00519 -0.00676 3.12868 D24 0.01133 0.00009 -0.01755 0.01045 -0.00728 0.00405 D25 -2.48924 0.00054 -0.00216 0.01257 0.01028 -2.47897 D26 0.00871 -0.00011 -0.00388 -0.00063 -0.00464 0.00407 D27 -3.11540 -0.00021 -0.00965 0.00463 -0.00516 -3.12055 D28 0.01133 0.00009 -0.01755 0.01045 -0.00728 0.00405 D29 3.13544 0.00019 -0.01178 0.00519 -0.00676 3.12868 D30 0.63749 0.00084 -0.01006 0.01840 0.00816 0.64564 D31 -3.11540 -0.00021 -0.00965 0.00463 -0.00516 -3.12055 D32 0.00871 -0.00011 -0.00388 -0.00063 -0.00464 0.00407 D33 -2.48924 0.00054 -0.00216 0.01257 0.01028 -2.47897 D34 0.56926 0.00033 0.00874 0.00592 0.01436 0.58362 D35 -2.55552 0.00023 0.00315 0.01093 0.01379 -2.54172 D36 -1.44654 -0.00110 -0.00344 -0.02854 -0.03198 -1.47852 D37 2.50872 -0.00061 -0.00021 -0.01437 -0.01469 2.49403 D38 -1.44654 -0.00110 -0.00344 -0.02854 -0.03198 -1.47852 D39 2.50872 -0.00061 -0.00021 -0.01437 -0.01469 2.49403 D40 0.56926 0.00033 0.00874 0.00592 0.01436 0.58362 D41 -2.55552 0.00023 0.00315 0.01093 0.01379 -2.54172 Item Value Threshold Converged? Maximum Force 0.001668 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.067940 0.001800 NO RMS Displacement 0.017432 0.001200 NO Predicted change in Energy=-2.207647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530426 -1.367694 0.104283 2 1 0 -1.280415 -0.702661 -0.714945 3 1 0 -2.614423 -1.393870 0.159855 4 6 0 -0.970614 -0.748916 1.415857 5 1 0 -0.917452 0.326204 1.284708 6 1 0 0.049029 -1.092117 1.562019 7 6 0 -1.771658 -1.006653 2.680542 8 1 0 -1.682432 -0.235285 3.426998 9 6 0 -1.014720 -2.747735 -0.265938 10 1 0 -1.004487 -2.948228 -1.324174 11 6 0 -0.610700 -3.693036 0.555574 12 1 0 -0.613837 -3.565141 1.619014 13 1 0 -0.273908 -4.642861 0.186039 14 6 0 -2.522797 -2.053749 2.947168 15 1 0 -3.040372 -2.141578 3.883414 16 1 0 -2.638581 -2.864219 2.256513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084393 0.000000 3 H 1.085736 1.738569 0.000000 4 C 1.554510 2.153702 2.166937 0.000000 5 H 2.153702 2.277920 2.665269 1.084393 0.000000 6 H 2.166937 2.665269 3.025077 1.085736 1.738569 7 C 2.612596 3.444280 2.685899 1.519055 2.110575 8 H 3.513672 4.187571 3.589590 2.194354 2.343047 9 C 1.519055 2.110575 2.138527 2.612596 3.444280 10 H 2.194354 2.343047 2.685194 3.513672 4.187571 11 C 2.541019 3.317391 3.075331 3.088279 4.096343 12 H 2.821936 3.753064 3.293313 2.845995 3.917462 13 H 3.508881 4.165334 4.004327 4.142543 5.129604 14 C 3.088279 4.096343 2.865825 2.541019 3.317391 15 H 4.142543 5.129604 3.821700 3.508881 4.165334 16 H 2.845995 3.917462 2.560954 2.821936 3.753064 6 7 8 9 10 6 H 0.000000 7 C 2.138527 0.000000 8 H 2.685194 1.077110 0.000000 9 C 2.685899 3.505149 4.516196 0.000000 10 H 3.589590 4.516196 5.513013 1.077110 0.000000 11 C 2.865825 3.616624 4.620577 1.315944 2.059918 12 H 2.560954 3.002208 3.936832 2.093300 3.032416 13 H 3.821700 4.657018 5.649291 2.084368 2.384590 14 C 3.075331 1.315944 2.059918 3.616624 4.620577 15 H 4.004327 2.084368 2.384590 4.657018 5.649291 16 H 3.293313 2.093300 3.032416 3.002208 3.936832 11 12 13 14 15 11 C 0.000000 12 H 1.071108 0.000000 13 H 1.073384 1.824953 0.000000 14 C 3.473197 2.773523 4.402822 0.000000 15 H 4.402822 3.611386 5.251697 1.073384 0.000000 16 H 2.773523 2.235461 3.611386 1.071108 1.824953 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545239 -0.553932 -1.009441 2 1 0 -0.611259 -0.961037 -2.012345 3 1 0 -1.509111 -0.101768 -0.796557 4 6 0 0.545239 0.553932 -1.009441 5 1 0 0.611259 0.961037 -2.012345 6 1 0 1.509111 0.101768 -0.796557 7 6 0 0.321286 1.722873 -0.065540 8 1 0 0.761451 2.649249 -0.394552 9 6 0 -0.321286 -1.722873 -0.065540 10 1 0 -0.761451 -2.649249 -0.394552 11 6 0 0.321286 -1.706619 1.082740 12 1 0 0.765199 -0.814734 1.476129 13 1 0 0.411655 -2.593380 1.680772 14 6 0 -0.321286 1.706619 1.082740 15 1 0 -0.411655 2.593380 1.680772 16 1 0 -0.765199 0.814734 1.476129 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4877806 2.5325686 2.0012533 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2439161318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.683583340 A.U. after 10 cycles Convg = 0.4496D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001332247 -0.000667071 0.001261391 2 1 0.000279267 0.000739398 0.000080935 3 1 -0.000329535 0.000202718 -0.000372579 4 6 -0.001626991 -0.001024699 -0.000337439 5 1 -0.000084186 0.000380329 -0.000692469 6 1 0.000421008 0.000322316 0.000085834 7 6 0.001514228 0.000155547 0.000307188 8 1 0.000645333 -0.000294489 -0.000099570 9 6 -0.001448246 0.000223174 -0.000514025 10 1 -0.000678817 0.000102294 0.000204537 11 6 0.000098597 0.000250877 0.000195041 12 1 0.002564055 0.000028942 0.000963439 13 1 0.000271763 -0.000090564 0.000293840 14 6 -0.000056234 -0.000007718 -0.000327841 15 1 -0.000325184 -0.000216062 -0.000126378 16 1 -0.002577304 -0.000104991 -0.000921905 ------------------------------------------------------------------- Cartesian Forces: Max 0.002577304 RMS 0.000802023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001574077 RMS 0.000481278 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -3.64D-04 DEPred=-2.21D-04 R= 1.65D+00 SS= 1.41D+00 RLast= 2.08D-01 DXNew= 4.9234D+00 6.2456D-01 Trust test= 1.65D+00 RLast= 2.08D-01 DXMaxT set to 2.93D+00 Eigenvalues --- 0.00259 0.00698 0.00778 0.01211 0.01574 Eigenvalues --- 0.01762 0.02707 0.02767 0.03336 0.03765 Eigenvalues --- 0.03794 0.04917 0.05246 0.06161 0.09820 Eigenvalues --- 0.10204 0.11063 0.11992 0.12339 0.12552 Eigenvalues --- 0.15658 0.16001 0.16200 0.17556 0.18193 Eigenvalues --- 0.22379 0.27502 0.27904 0.30766 0.31223 Eigenvalues --- 0.34187 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37275 0.37301 0.37947 0.50563 Eigenvalues --- 0.51052 0.699331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-9.68570015D-05. DIIS coeffs: 2.89550 -1.90101 0.00552 Iteration 1 RMS(Cart)= 0.03805223 RMS(Int)= 0.00855042 Iteration 2 RMS(Cart)= 0.00689199 RMS(Int)= 0.00085898 Iteration 3 RMS(Cart)= 0.00005328 RMS(Int)= 0.00085779 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00085779 ClnCor: largest displacement from symmetrization is 1.12D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04921 0.00046 -0.00186 0.00147 -0.00039 2.04882 R2 2.05174 0.00031 -0.00145 0.00096 -0.00049 2.05125 R3 2.93760 -0.00143 0.01350 -0.00862 0.00389 2.94149 R4 2.87060 -0.00063 0.00530 -0.00054 0.00524 2.87584 R5 2.04921 0.00046 -0.00186 0.00147 -0.00039 2.04882 R6 2.05174 0.00031 -0.00145 0.00096 -0.00049 2.05125 R7 2.87060 -0.00063 0.00530 -0.00054 0.00524 2.87584 R8 2.03544 -0.00023 -0.00079 -0.00007 -0.00086 2.03459 R9 2.48677 0.00075 -0.00151 0.00213 0.00151 2.48829 R10 2.03544 -0.00023 -0.00079 -0.00007 -0.00086 2.03459 R11 2.48677 0.00075 -0.00151 0.00213 0.00151 2.48829 R12 2.02410 0.00077 -0.00035 0.00028 0.00013 2.02423 R13 2.02840 0.00006 -0.00049 0.00017 -0.00032 2.02808 R14 5.24120 -0.00044 0.16695 0.02905 0.19529 5.43648 R15 5.24120 -0.00044 0.16695 0.02905 0.19529 5.43648 R16 4.22441 0.00157 0.23769 0.07140 0.30965 4.53406 R17 2.02840 0.00006 -0.00049 0.00017 -0.00032 2.02808 R18 2.02410 0.00077 -0.00035 0.00028 0.00013 2.02423 A1 1.85838 -0.00007 -0.00142 0.00071 -0.00085 1.85753 A2 1.88627 -0.00035 0.00556 -0.00713 -0.00066 1.88561 A3 1.87000 0.00027 0.00002 0.00263 0.00298 1.87298 A4 1.90282 0.00010 0.00182 -0.00170 -0.00021 1.90261 A5 1.90659 0.00020 -0.00659 0.00392 -0.00237 1.90422 A6 2.03197 -0.00015 0.00057 0.00146 0.00102 2.03298 A7 1.88627 -0.00035 0.00556 -0.00713 -0.00066 1.88561 A8 1.90282 0.00010 0.00182 -0.00170 -0.00021 1.90261 A9 2.03197 -0.00015 0.00057 0.00146 0.00102 2.03298 A10 1.85838 -0.00007 -0.00142 0.00071 -0.00085 1.85753 A11 1.87000 0.00027 0.00002 0.00263 0.00298 1.87298 A12 1.90659 0.00020 -0.00659 0.00392 -0.00237 1.90422 A13 1.99520 -0.00027 0.00392 -0.00207 0.00190 1.99710 A14 2.22017 -0.00007 -0.00894 -0.00067 -0.00977 2.21040 A15 2.06770 0.00035 0.00497 0.00275 0.00782 2.07552 A16 1.99520 -0.00027 0.00392 -0.00207 0.00190 1.99710 A17 2.22017 -0.00007 -0.00894 -0.00067 -0.00977 2.21040 A18 2.06770 0.00035 0.00497 0.00275 0.00782 2.07552 A19 2.13310 0.00019 -0.00545 -0.00421 -0.01008 2.12301 A20 2.11422 0.00013 0.00957 0.00255 0.01138 2.12559 A21 1.51448 -0.00059 -0.03632 -0.02001 -0.05722 1.45726 A22 2.03575 -0.00032 -0.00411 0.00161 -0.00135 2.03441 A23 2.35319 -0.00016 -0.00094 -0.00308 -0.00444 2.34875 A24 2.14424 -0.00110 -0.02450 -0.01301 -0.03865 2.10559 A25 1.51448 -0.00059 -0.03632 -0.02001 -0.05722 1.45726 A26 2.11422 0.00013 0.00957 0.00255 0.01138 2.12559 A27 2.13310 0.00019 -0.00545 -0.00421 -0.01008 2.12301 A28 2.35319 -0.00016 -0.00094 -0.00308 -0.00444 2.34875 A29 2.03575 -0.00032 -0.00411 0.00161 -0.00135 2.03441 A30 2.14424 -0.00110 -0.02450 -0.01301 -0.03865 2.10559 D1 0.46700 -0.00025 -0.05109 0.00987 -0.04138 0.42563 D2 -1.54621 -0.00004 -0.05333 0.01375 -0.03991 -1.58612 D3 2.57113 -0.00028 -0.04642 0.00879 -0.03731 2.53382 D4 -1.54621 -0.00004 -0.05333 0.01375 -0.03991 -1.58612 D5 2.72376 0.00018 -0.05558 0.01762 -0.03845 2.68531 D6 0.55792 -0.00006 -0.04866 0.01267 -0.03585 0.52207 D7 2.57113 -0.00028 -0.04642 0.00879 -0.03731 2.53382 D8 0.55792 -0.00006 -0.04866 0.01267 -0.03585 0.52207 D9 -1.60792 -0.00030 -0.04174 0.00771 -0.03324 -1.64117 D10 -0.52929 -0.00033 -0.00631 -0.03026 -0.03728 -0.56657 D11 2.62869 -0.00065 -0.00256 -0.03129 -0.03404 2.59465 D12 1.47721 -0.00017 -0.01130 -0.02607 -0.03790 1.43931 D13 -1.64800 -0.00049 -0.00754 -0.02711 -0.03466 -1.68266 D14 -2.64207 0.00002 -0.01391 -0.02399 -0.03939 -2.68147 D15 0.51590 -0.00030 -0.01015 -0.02503 -0.03615 0.47975 D16 -2.64207 0.00002 -0.01391 -0.02399 -0.03939 -2.68147 D17 0.51590 -0.00030 -0.01015 -0.02503 -0.03615 0.47975 D18 -0.52929 -0.00033 -0.00631 -0.03026 -0.03728 -0.56657 D19 2.62869 -0.00065 -0.00256 -0.03129 -0.03404 2.59465 D20 1.47721 -0.00017 -0.01130 -0.02607 -0.03790 1.43931 D21 -1.64800 -0.00049 -0.00754 -0.02711 -0.03466 -1.68266 D22 0.64564 0.00106 0.01561 0.02692 0.04060 0.68624 D23 3.12868 0.00040 -0.01264 0.00620 -0.00779 3.12090 D24 0.00405 0.00015 -0.01354 0.01053 -0.00403 0.00002 D25 -2.47897 0.00074 0.01951 0.02589 0.04403 -2.43494 D26 0.00407 0.00007 -0.00873 0.00517 -0.00436 -0.00028 D27 -3.12055 -0.00018 -0.00964 0.00950 -0.00061 -3.12116 D28 0.00405 0.00015 -0.01354 0.01053 -0.00403 0.00002 D29 3.12868 0.00040 -0.01264 0.00620 -0.00779 3.12090 D30 0.64564 0.00106 0.01561 0.02692 0.04060 0.68624 D31 -3.12055 -0.00018 -0.00964 0.00950 -0.00061 -3.12116 D32 0.00407 0.00007 -0.00873 0.00517 -0.00436 -0.00028 D33 -2.47897 0.00074 0.01951 0.02589 0.04403 -2.43494 D34 0.58362 0.00032 0.02710 0.01350 0.03841 0.62204 D35 -2.54172 0.00008 0.02610 0.01763 0.04185 -2.49987 D36 -1.47852 -0.00082 -0.06056 -0.03845 -0.09912 -1.57764 D37 2.49403 -0.00014 -0.02785 -0.01416 -0.04332 2.45071 D38 -1.47852 -0.00082 -0.06056 -0.03845 -0.09912 -1.57764 D39 2.49403 -0.00014 -0.02785 -0.01416 -0.04332 2.45071 D40 0.58362 0.00032 0.02710 0.01350 0.03841 0.62204 D41 -2.54172 0.00008 0.02610 0.01763 0.04185 -2.49987 Item Value Threshold Converged? Maximum Force 0.001574 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.180704 0.001800 NO RMS Displacement 0.042552 0.001200 NO Predicted change in Energy=-4.819537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540210 -1.382128 0.114088 2 1 0 -1.311930 -0.706348 -0.702414 3 1 0 -2.622550 -1.421554 0.186498 4 6 0 -0.966467 -0.766836 1.423722 5 1 0 -0.890139 0.305774 1.285349 6 1 0 0.045708 -1.130142 1.571262 7 6 0 -1.770703 -1.003557 2.693814 8 1 0 -1.637130 -0.251000 3.452105 9 6 0 -1.016720 -2.756831 -0.275932 10 1 0 -1.055436 -2.964930 -1.331577 11 6 0 -0.558676 -3.683779 0.539409 12 1 0 -0.518212 -3.530202 1.598748 13 1 0 -0.224422 -4.638072 0.179707 14 6 0 -2.567702 -2.022137 2.941014 15 1 0 -3.085434 -2.120975 3.875877 16 1 0 -2.717770 -2.804824 2.225260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084189 0.000000 3 H 1.085476 1.737645 0.000000 4 C 1.556568 2.154868 2.168406 0.000000 5 H 2.154868 2.270133 2.681862 1.084189 0.000000 6 H 2.168406 2.681862 3.020280 1.085476 1.737645 7 C 2.617523 3.439938 2.680857 1.521830 2.115069 8 H 3.525791 4.192032 3.606305 2.197775 2.358564 9 C 1.521830 2.115069 2.139041 2.617523 3.439938 10 H 2.197775 2.358564 2.672528 3.525791 4.192032 11 C 2.538091 3.312795 3.082496 3.075200 4.072202 12 H 2.804089 3.728202 3.296829 2.804952 3.866686 13 H 3.512375 4.173639 4.012113 4.133360 5.109524 14 C 3.075200 4.072202 2.819763 2.538091 3.312795 15 H 4.133360 5.109524 3.783513 3.512375 4.173639 16 H 2.804952 3.866686 2.465573 2.804089 3.728202 6 7 8 9 10 6 H 0.000000 7 C 2.139041 0.000000 8 H 2.672528 1.076657 0.000000 9 C 2.680857 3.530135 4.534574 0.000000 10 H 3.606305 4.534574 5.530587 1.076657 0.000000 11 C 2.819763 3.646102 4.629345 1.316745 2.064970 12 H 2.465573 3.025200 3.929386 2.088310 3.032317 13 H 3.783513 4.682031 5.652498 2.091509 2.402909 14 C 3.082496 1.316745 2.064970 3.646102 4.629345 15 H 4.012113 2.091509 2.402909 4.682031 5.652498 16 H 3.296829 2.088310 3.032317 3.025200 3.929386 11 12 13 14 15 11 C 0.000000 12 H 1.071178 0.000000 13 H 1.073213 1.824107 0.000000 14 C 3.544707 2.876864 4.467537 0.000000 15 H 4.467537 3.709699 5.308751 1.073213 0.000000 16 H 2.876864 2.399322 3.709699 1.071178 1.824107 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556519 -0.544070 -0.990480 2 1 0 -0.644354 -0.934443 -1.998130 3 1 0 -1.508204 -0.076438 -0.758373 4 6 0 0.556519 0.544070 -0.990480 5 1 0 0.644354 0.934443 -1.998130 6 1 0 1.508204 0.076438 -0.758373 7 6 0 0.345153 1.730992 -0.061766 8 1 0 0.838302 2.635166 -0.375554 9 6 0 -0.345153 -1.730992 -0.061766 10 1 0 -0.838302 -2.635166 -0.375554 11 6 0 0.345153 -1.738420 1.059501 12 1 0 0.837527 -0.858915 1.422076 13 1 0 0.428164 -2.619616 1.666452 14 6 0 -0.345153 1.738420 1.059501 15 1 0 -0.428164 2.619616 1.666452 16 1 0 -0.837527 0.858915 1.422076 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5555029 2.4724057 1.9981466 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9014720379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.684291517 A.U. after 10 cycles Convg = 0.6898D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001923380 -0.001078324 0.001434501 2 1 0.000401489 0.000538007 -0.000231425 3 1 -0.000427831 0.000264495 -0.000573656 4 6 -0.002323764 -0.001219798 -0.000179393 5 1 -0.000208900 0.000567415 -0.000372296 6 1 0.000559814 0.000493063 0.000159919 7 6 0.001420675 -0.001314588 -0.000948837 8 1 0.000533045 -0.000268368 0.000116468 9 6 -0.001564621 0.000488364 0.001400075 10 1 -0.000595753 -0.000091564 0.000080107 11 6 -0.001030846 0.001680585 0.000256470 12 1 0.002006438 -0.000383995 0.001635399 13 1 0.000324550 0.000319278 -0.000490536 14 6 0.001387759 0.000368023 -0.001375308 15 1 -0.000155727 0.000649730 -0.000038683 16 1 -0.002249708 -0.001012324 -0.000872806 ------------------------------------------------------------------- Cartesian Forces: Max 0.002323764 RMS 0.001005634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001814467 RMS 0.000614956 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -7.08D-04 DEPred=-4.82D-04 R= 1.47D+00 SS= 1.41D+00 RLast= 4.99D-01 DXNew= 4.9234D+00 1.4963D+00 Trust test= 1.47D+00 RLast= 4.99D-01 DXMaxT set to 2.93D+00 Eigenvalues --- 0.00185 0.00539 0.00770 0.01240 0.01586 Eigenvalues --- 0.01770 0.02678 0.02931 0.03356 0.04012 Eigenvalues --- 0.04022 0.04948 0.05252 0.06187 0.09829 Eigenvalues --- 0.10326 0.10599 0.11861 0.12352 0.12507 Eigenvalues --- 0.15539 0.16000 0.16222 0.17304 0.18326 Eigenvalues --- 0.22239 0.27842 0.27891 0.30281 0.31951 Eigenvalues --- 0.34292 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37276 0.37300 0.37901 0.50566 Eigenvalues --- 0.50869 0.701991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.05014975D-04. DIIS coeffs: 1.93267 -0.26460 -1.18142 0.51335 Matrix for removal 2 Erem= -231.683219597929 Crem=-0.118D+01 En-DIIS coeffs: 1.93267 -0.26460 -1.18142 0.51335 Iteration 1 RMS(Cart)= 0.04833140 RMS(Int)= 0.01321204 Iteration 2 RMS(Cart)= 0.01137073 RMS(Int)= 0.00212075 Iteration 3 RMS(Cart)= 0.00011560 RMS(Int)= 0.00211847 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00211847 ClnCor: largest displacement from symmetrization is 2.04D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04882 0.00059 0.00044 0.00100 0.00144 2.05026 R2 2.05125 0.00038 -0.00007 0.00066 0.00059 2.05184 R3 2.94149 -0.00181 0.00553 -0.00567 -0.00240 2.93909 R4 2.87584 -0.00166 0.00414 -0.00415 0.00068 2.87652 R5 2.04882 0.00059 0.00044 0.00100 0.00144 2.05026 R6 2.05125 0.00038 -0.00007 0.00066 0.00059 2.05184 R7 2.87584 -0.00166 0.00414 -0.00415 0.00068 2.87652 R8 2.03459 -0.00004 -0.00152 0.00076 -0.00077 2.03382 R9 2.48829 -0.00052 0.00125 -0.00121 0.00205 2.49034 R10 2.03459 -0.00004 -0.00152 0.00076 -0.00077 2.03382 R11 2.48829 -0.00052 0.00125 -0.00121 0.00205 2.49034 R12 2.02423 0.00081 0.00233 -0.00146 0.00155 2.02579 R13 2.02808 -0.00002 -0.00014 -0.00047 -0.00061 2.02747 R14 5.43648 -0.00127 0.16226 0.03583 0.19678 5.63326 R15 5.43648 -0.00127 0.16226 0.03583 0.19678 5.63326 R16 4.53406 0.00162 0.27606 0.09254 0.36956 4.90362 R17 2.02808 -0.00002 -0.00014 -0.00047 -0.00061 2.02747 R18 2.02423 0.00081 0.00233 -0.00146 0.00155 2.02579 A1 1.85753 -0.00015 -0.00451 0.00008 -0.00482 1.85271 A2 1.88561 -0.00005 -0.00274 -0.00170 -0.00249 1.88312 A3 1.87298 0.00022 0.00098 -0.00365 -0.00105 1.87193 A4 1.90261 0.00027 0.00297 0.00176 0.00457 1.90718 A5 1.90422 0.00012 -0.00246 0.00039 -0.00176 1.90246 A6 2.03298 -0.00040 0.00477 0.00280 0.00453 2.03751 A7 1.88561 -0.00005 -0.00274 -0.00170 -0.00249 1.88312 A8 1.90261 0.00027 0.00297 0.00176 0.00457 1.90718 A9 2.03298 -0.00040 0.00477 0.00280 0.00453 2.03751 A10 1.85753 -0.00015 -0.00451 0.00008 -0.00482 1.85271 A11 1.87298 0.00022 0.00098 -0.00365 -0.00105 1.87193 A12 1.90422 0.00012 -0.00246 0.00039 -0.00176 1.90246 A13 1.99710 -0.00034 0.00274 -0.00402 -0.00065 1.99645 A14 2.21040 0.00042 -0.01147 0.00596 -0.00678 2.20362 A15 2.07552 -0.00007 0.00871 -0.00185 0.00755 2.08307 A16 1.99710 -0.00034 0.00274 -0.00402 -0.00065 1.99645 A17 2.21040 0.00042 -0.01147 0.00596 -0.00678 2.20362 A18 2.07552 -0.00007 0.00871 -0.00185 0.00755 2.08307 A19 2.12301 0.00035 -0.01035 0.00013 -0.01104 2.11198 A20 2.12559 -0.00019 0.01167 -0.00326 0.00650 2.13209 A21 1.45726 -0.00076 -0.05836 -0.02043 -0.08223 1.37503 A22 2.03441 -0.00016 -0.00152 0.00315 0.00430 2.03871 A23 2.34875 0.00010 -0.00692 -0.00224 -0.01012 2.33863 A24 2.10559 -0.00162 -0.03639 -0.02191 -0.06124 2.04435 A25 1.45726 -0.00076 -0.05836 -0.02043 -0.08223 1.37503 A26 2.12559 -0.00019 0.01167 -0.00326 0.00650 2.13209 A27 2.12301 0.00035 -0.01035 0.00013 -0.01104 2.11198 A28 2.34875 0.00010 -0.00692 -0.00224 -0.01012 2.33863 A29 2.03441 -0.00016 -0.00152 0.00315 0.00430 2.03871 A30 2.10559 -0.00162 -0.03639 -0.02191 -0.06124 2.04435 D1 0.42563 0.00002 -0.01735 0.03373 0.01626 0.44189 D2 -1.58612 0.00008 -0.01212 0.03362 0.02090 -1.56522 D3 2.53382 -0.00001 -0.01499 0.02954 0.01601 2.54983 D4 -1.58612 0.00008 -0.01212 0.03362 0.02090 -1.56522 D5 2.68531 0.00014 -0.00689 0.03352 0.02554 2.71085 D6 0.52207 0.00006 -0.00977 0.02943 0.02065 0.54272 D7 2.53382 -0.00001 -0.01499 0.02954 0.01601 2.54983 D8 0.52207 0.00006 -0.00977 0.02943 0.02065 0.54272 D9 -1.64117 -0.00003 -0.01264 0.02534 0.01576 -1.62540 D10 -0.56657 -0.00021 -0.04995 -0.03150 -0.08298 -0.64955 D11 2.59465 -0.00055 -0.05594 -0.03685 -0.09265 2.50199 D12 1.43931 -0.00021 -0.05598 -0.03313 -0.09006 1.34924 D13 -1.68266 -0.00055 -0.06196 -0.03849 -0.09973 -1.78239 D14 -2.68147 -0.00004 -0.05028 -0.02833 -0.08195 -2.76341 D15 0.47975 -0.00039 -0.05627 -0.03369 -0.09161 0.38814 D16 -2.68147 -0.00004 -0.05028 -0.02833 -0.08195 -2.76341 D17 0.47975 -0.00039 -0.05627 -0.03369 -0.09161 0.38814 D18 -0.56657 -0.00021 -0.04995 -0.03150 -0.08298 -0.64955 D19 2.59465 -0.00055 -0.05594 -0.03685 -0.09265 2.50199 D20 1.43931 -0.00021 -0.05598 -0.03313 -0.09006 1.34924 D21 -1.68266 -0.00055 -0.06196 -0.03849 -0.09973 -1.78239 D22 0.68624 0.00114 0.05700 0.03013 0.08173 0.76798 D23 3.12090 0.00055 0.00425 0.00865 0.00986 3.13076 D24 0.00002 -0.00001 0.01524 0.00784 0.02095 0.02097 D25 -2.43494 0.00079 0.05087 0.02458 0.07172 -2.36322 D26 -0.00028 0.00019 -0.00188 0.00310 -0.00015 -0.00043 D27 -3.12116 -0.00037 0.00911 0.00229 0.01094 -3.11022 D28 0.00002 -0.00001 0.01524 0.00784 0.02095 0.02097 D29 3.12090 0.00055 0.00425 0.00865 0.00986 3.13076 D30 0.68624 0.00114 0.05700 0.03013 0.08173 0.76798 D31 -3.12116 -0.00037 0.00911 0.00229 0.01094 -3.11022 D32 -0.00028 0.00019 -0.00188 0.00310 -0.00015 -0.00043 D33 -2.43494 0.00079 0.05087 0.02458 0.07172 -2.36322 D34 0.62204 0.00016 0.03353 0.01551 0.04402 0.66606 D35 -2.49987 -0.00037 0.04397 0.01481 0.05450 -2.44537 D36 -1.57764 -0.00040 -0.10914 -0.03430 -0.14301 -1.72065 D37 2.45071 0.00071 -0.04994 -0.00370 -0.05676 2.39394 D38 -1.57764 -0.00040 -0.10914 -0.03430 -0.14301 -1.72065 D39 2.45071 0.00071 -0.04994 -0.00370 -0.05676 2.39394 D40 0.62204 0.00016 0.03353 0.01551 0.04402 0.66606 D41 -2.49987 -0.00037 0.04397 0.01481 0.05450 -2.44537 Item Value Threshold Converged? Maximum Force 0.001814 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.229832 0.001800 NO RMS Displacement 0.055951 0.001200 NO Predicted change in Energy=-3.982647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545295 -1.393782 0.122556 2 1 0 -1.310056 -0.719851 -0.694513 3 1 0 -2.628693 -1.421117 0.189187 4 6 0 -0.965884 -0.781020 1.429366 5 1 0 -0.896600 0.292946 1.291828 6 1 0 0.051299 -1.133742 1.570301 7 6 0 -1.755825 -1.022423 2.707949 8 1 0 -1.556379 -0.314704 3.493870 9 6 0 -1.037891 -2.774083 -0.270342 10 1 0 -1.155187 -3.010278 -1.313784 11 6 0 -0.499899 -3.665711 0.537270 12 1 0 -0.396590 -3.469586 1.586102 13 1 0 -0.172170 -4.626509 0.190066 14 6 0 -2.618748 -1.995834 2.918919 15 1 0 -3.133750 -2.109945 3.853179 16 1 0 -2.816127 -2.731901 2.164974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084952 0.000000 3 H 1.085789 1.735368 0.000000 4 C 1.555297 2.152453 2.170876 0.000000 5 H 2.152453 2.267653 2.674691 1.084952 0.000000 6 H 2.170876 2.674691 3.028600 1.085789 1.735368 7 C 2.620399 3.444852 2.695370 1.522188 2.115151 8 H 3.539816 4.215136 3.646223 2.197343 2.377717 9 C 1.522188 2.115151 2.138302 2.620399 3.444852 10 H 2.197343 2.377717 2.637342 3.539816 4.215136 11 C 2.535054 3.294197 3.113057 3.055228 4.049407 12 H 2.787553 3.687365 3.336147 2.752643 3.807001 13 H 3.512912 4.164041 4.038445 4.117478 5.093105 14 C 3.055228 4.049407 2.789595 2.535054 3.294197 15 H 4.117478 5.093105 3.762234 3.512912 4.164041 16 H 2.752643 3.807001 2.378449 2.787553 3.687365 6 7 8 9 10 6 H 0.000000 7 C 2.138302 0.000000 8 H 2.637342 1.076252 0.000000 9 C 2.695370 3.529017 4.526221 0.000000 10 H 3.646223 4.526221 5.526357 1.076252 0.000000 11 C 2.789595 3.643648 4.592046 1.317829 2.070120 12 H 2.378449 3.015736 3.864967 2.083597 3.032453 13 H 3.762234 4.673022 5.605606 2.095932 2.416628 14 C 3.113057 1.317829 2.070120 3.643648 4.592046 15 H 4.038445 2.095932 2.416628 4.673022 5.605606 16 H 3.336147 2.083597 3.032453 3.015736 3.864967 11 12 13 14 15 11 C 0.000000 12 H 1.072001 0.000000 13 H 1.072889 1.826951 0.000000 14 C 3.598647 2.980995 4.511411 0.000000 15 H 4.511411 3.805300 5.340641 1.072889 0.000000 16 H 2.980995 2.594885 3.805300 1.072001 1.826951 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563895 -0.535499 0.977791 2 1 0 0.649825 -0.929135 1.985158 3 1 0 1.513255 -0.056255 0.758753 4 6 0 -0.563895 0.535499 0.977791 5 1 0 -0.649825 0.929135 1.985158 6 1 0 -1.513255 0.056255 0.758753 7 6 0 -0.380801 1.722928 0.043154 8 1 0 -0.950860 2.594421 0.314908 9 6 0 0.380801 -1.722928 0.043154 10 1 0 0.950860 -2.594421 0.314908 11 6 0 -0.380801 -1.758566 -1.031725 12 1 0 -0.937496 -0.896916 -1.342910 13 1 0 -0.453785 -2.631481 -1.651228 14 6 0 0.380801 1.758566 -1.031725 15 1 0 0.453785 2.631481 -1.651228 16 1 0 0.937496 0.896916 -1.342910 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5835687 2.4378166 2.0155518 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8737364882 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685127611 A.U. after 13 cycles Convg = 0.2603D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001566354 -0.000932193 0.000605467 2 1 0.000559849 0.000250512 -0.000217966 3 1 -0.000267731 0.000470725 -0.000159748 4 6 -0.001825983 -0.000558025 0.000208408 5 1 -0.000437351 0.000452607 -0.000166039 6 1 0.000401830 0.000298980 -0.000260623 7 6 -0.000252881 -0.002759091 -0.002060496 8 1 0.000197224 -0.000118724 0.000311557 9 6 -0.000187141 0.000233451 0.003439863 10 1 -0.000263973 -0.000264406 -0.000102312 11 6 -0.003143159 0.003346910 0.000252096 12 1 0.002429988 -0.001164756 0.001208940 13 1 0.000141913 0.000292405 -0.000671610 14 6 0.003841193 0.000659661 -0.002440265 15 1 0.000037452 0.000737117 0.000109342 16 1 -0.002797585 -0.000945172 -0.000056613 ------------------------------------------------------------------- Cartesian Forces: Max 0.003841193 RMS 0.001398337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002163053 RMS 0.000791236 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -8.36D-04 DEPred=-3.98D-04 R= 2.10D+00 SS= 1.41D+00 RLast= 6.47D-01 DXNew= 4.9234D+00 1.9414D+00 Trust test= 2.10D+00 RLast= 6.47D-01 DXMaxT set to 2.93D+00 Eigenvalues --- 0.00094 0.00416 0.00784 0.01304 0.01601 Eigenvalues --- 0.01866 0.02607 0.03148 0.03366 0.04305 Eigenvalues --- 0.04418 0.05046 0.05254 0.06378 0.09851 Eigenvalues --- 0.10010 0.10305 0.10961 0.12298 0.12539 Eigenvalues --- 0.15501 0.16000 0.16186 0.16777 0.18720 Eigenvalues --- 0.21493 0.26830 0.27786 0.28783 0.32900 Eigenvalues --- 0.34557 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37273 0.37322 0.37713 0.50303 Eigenvalues --- 0.50853 0.712371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.59004739D-04. DIIS coeffs: 3.87910 -4.81283 1.72535 0.82180 -0.61342 Matrix for removal 4 Erem= -231.684291516745 Crem=-0.481D+01 En-DIIS coeffs: 3.87910 -4.81283 1.72535 0.82180 -0.61342 Point # 5 is marked for removal Iteration 1 RMS(Cart)= 0.09405240 RMS(Int)= 0.04884918 Iteration 2 RMS(Cart)= 0.03111906 RMS(Int)= 0.01087855 Iteration 3 RMS(Cart)= 0.00847756 RMS(Int)= 0.00438567 Iteration 4 RMS(Cart)= 0.00004907 RMS(Int)= 0.00438538 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00438538 ClnCor: largest displacement from symmetrization is 2.75D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05026 0.00044 0.00336 0.00093 0.00428 2.05455 R2 2.05184 0.00025 0.00173 0.00019 0.00192 2.05377 R3 2.93909 -0.00216 -0.01250 -0.00539 -0.02085 2.91823 R4 2.87652 -0.00177 -0.00564 0.00245 -0.00339 2.87313 R5 2.05026 0.00044 0.00336 0.00093 0.00428 2.05455 R6 2.05184 0.00025 0.00173 0.00019 0.00192 2.05377 R7 2.87652 -0.00177 -0.00564 0.00245 -0.00339 2.87313 R8 2.03382 0.00019 0.00007 0.00006 0.00013 2.03395 R9 2.49034 -0.00209 0.00269 -0.00298 0.00197 2.49231 R10 2.03382 0.00019 0.00007 0.00006 0.00013 2.03395 R11 2.49034 -0.00209 0.00269 -0.00298 0.00197 2.49231 R12 2.02579 -0.00001 0.00146 -0.00262 -0.00040 2.02539 R13 2.02747 0.00000 -0.00149 0.00067 -0.00082 2.02665 R14 5.63326 -0.00181 0.26489 0.03898 0.30463 5.93789 R15 5.63326 -0.00181 0.26489 0.03898 0.30463 5.93789 R16 4.90362 0.00205 0.55474 0.13382 0.68613 5.58975 R17 2.02747 0.00000 -0.00149 0.00067 -0.00082 2.02665 R18 2.02579 -0.00001 0.00146 -0.00262 -0.00040 2.02539 A1 1.85271 -0.00006 -0.00823 -0.00083 -0.01026 1.84245 A2 1.88312 0.00011 -0.00159 -0.00911 -0.00638 1.87674 A3 1.87193 0.00040 -0.00664 -0.00057 -0.00250 1.86943 A4 1.90718 0.00008 0.01033 -0.00403 0.00756 1.91474 A5 1.90246 0.00029 -0.00224 0.00612 0.00530 1.90776 A6 2.03751 -0.00077 0.00667 0.00756 0.00421 2.04172 A7 1.88312 0.00011 -0.00159 -0.00911 -0.00638 1.87674 A8 1.90718 0.00008 0.01033 -0.00403 0.00756 1.91474 A9 2.03751 -0.00077 0.00667 0.00756 0.00421 2.04172 A10 1.85271 -0.00006 -0.00823 -0.00083 -0.01026 1.84245 A11 1.87193 0.00040 -0.00664 -0.00057 -0.00250 1.86943 A12 1.90246 0.00029 -0.00224 0.00612 0.00530 1.90776 A13 1.99645 -0.00035 -0.00547 -0.00476 -0.00752 1.98893 A14 2.20362 0.00093 -0.00060 0.00973 0.00329 2.20691 A15 2.08307 -0.00058 0.00646 -0.00489 0.00411 2.08718 A16 1.99645 -0.00035 -0.00547 -0.00476 -0.00752 1.98893 A17 2.20362 0.00093 -0.00060 0.00973 0.00329 2.20691 A18 2.08307 -0.00058 0.00646 -0.00489 0.00411 2.08718 A19 2.11198 0.00074 -0.01284 0.00371 -0.01260 2.09938 A20 2.13209 -0.00023 -0.00157 0.00194 -0.00294 2.12915 A21 1.37503 -0.00064 -0.13148 -0.02631 -0.16215 1.21288 A22 2.03871 -0.00048 0.01403 -0.00557 0.01523 2.05394 A23 2.33863 -0.00007 -0.01752 -0.01583 -0.04120 2.29743 A24 2.04435 -0.00202 -0.10882 -0.03712 -0.15129 1.89306 A25 1.37503 -0.00064 -0.13148 -0.02631 -0.16215 1.21288 A26 2.13209 -0.00023 -0.00157 0.00194 -0.00294 2.12915 A27 2.11198 0.00074 -0.01284 0.00371 -0.01260 2.09938 A28 2.33863 -0.00007 -0.01752 -0.01583 -0.04120 2.29743 A29 2.03871 -0.00048 0.01403 -0.00557 0.01523 2.05394 A30 2.04435 -0.00202 -0.10882 -0.03712 -0.15129 1.89306 D1 0.44189 0.00025 0.08541 0.07150 0.15756 0.59945 D2 -1.56522 0.00022 0.09060 0.07945 0.16920 -1.39603 D3 2.54983 0.00034 0.08001 0.06877 0.15216 2.70199 D4 -1.56522 0.00022 0.09060 0.07945 0.16920 -1.39603 D5 2.71085 0.00019 0.09580 0.08741 0.18083 2.89168 D6 0.54272 0.00031 0.08521 0.07672 0.16379 0.70652 D7 2.54983 0.00034 0.08001 0.06877 0.15216 2.70199 D8 0.54272 0.00031 0.08521 0.07672 0.16379 0.70652 D9 -1.62540 0.00043 0.07462 0.06604 0.14676 -1.47865 D10 -0.64955 -0.00018 -0.15060 -0.05940 -0.21249 -0.86204 D11 2.50199 -0.00037 -0.17274 -0.06933 -0.24203 2.25997 D12 1.34924 0.00010 -0.16481 -0.05761 -0.22316 1.12609 D13 -1.78239 -0.00010 -0.18695 -0.06755 -0.25270 -2.03509 D14 -2.76341 -0.00012 -0.14787 -0.05213 -0.20503 -2.96844 D15 0.38814 -0.00032 -0.17001 -0.06206 -0.23457 0.15356 D16 -2.76341 -0.00012 -0.14787 -0.05213 -0.20503 -2.96844 D17 0.38814 -0.00032 -0.17001 -0.06206 -0.23457 0.15356 D18 -0.64955 -0.00018 -0.15060 -0.05940 -0.21249 -0.86204 D19 2.50199 -0.00037 -0.17274 -0.06933 -0.24203 2.25997 D20 1.34924 0.00010 -0.16481 -0.05761 -0.22316 1.12609 D21 -1.78239 -0.00010 -0.18695 -0.06755 -0.25270 -2.03509 D22 0.76798 0.00100 0.13875 0.04852 0.17947 0.94745 D23 3.13076 0.00039 0.02572 0.01143 0.03434 -3.11808 D24 0.02097 -0.00041 0.04112 0.00804 0.04446 0.06543 D25 -2.36322 0.00080 0.11569 0.03813 0.14849 -2.21473 D26 -0.00043 0.00018 0.00266 0.00104 0.00336 0.00292 D27 -3.11022 -0.00061 0.01806 -0.00235 0.01348 -3.09674 D28 0.02097 -0.00041 0.04112 0.00804 0.04446 0.06543 D29 3.13076 0.00039 0.02572 0.01143 0.03434 -3.11808 D30 0.76798 0.00100 0.13875 0.04852 0.17947 0.94745 D31 -3.11022 -0.00061 0.01806 -0.00235 0.01348 -3.09674 D32 -0.00043 0.00018 0.00266 0.00104 0.00336 0.00292 D33 -2.36322 0.00080 0.11569 0.03813 0.14849 -2.21473 D34 0.66606 0.00019 0.06368 0.03132 0.08624 0.75230 D35 -2.44537 -0.00057 0.07822 0.02799 0.09623 -2.34914 D36 -1.72065 0.00017 -0.21897 -0.05138 -0.26411 -1.98475 D37 2.39394 0.00121 -0.07693 -0.02042 -0.10452 2.28942 D38 -1.72065 0.00017 -0.21897 -0.05138 -0.26411 -1.98475 D39 2.39394 0.00121 -0.07693 -0.02042 -0.10452 2.28942 D40 0.66606 0.00019 0.06368 0.03132 0.08624 0.75230 D41 -2.44537 -0.00057 0.07822 0.02799 0.09623 -2.34914 Item Value Threshold Converged? Maximum Force 0.002163 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.426079 0.001800 NO RMS Displacement 0.120913 0.001200 NO Predicted change in Energy=-5.825329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535601 -1.394713 0.125314 2 1 0 -1.223096 -0.757062 -0.697964 3 1 0 -2.621324 -1.347195 0.135099 4 6 0 -0.975774 -0.781216 1.427222 5 1 0 -0.988851 0.299787 1.311866 6 1 0 0.071401 -1.049989 1.538275 7 6 0 -1.716579 -1.102605 2.715443 8 1 0 -1.392934 -0.522269 3.562162 9 6 0 -1.097445 -2.810468 -0.214174 10 1 0 -1.375380 -3.128442 -1.204180 11 6 0 -0.418120 -3.628691 0.565861 12 1 0 -0.171119 -3.339562 1.567924 13 1 0 -0.127279 -4.609596 0.244302 14 6 0 -2.691176 -1.979185 2.861017 15 1 0 -3.179923 -2.134213 3.802960 16 1 0 -2.994592 -2.592122 2.035800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087219 0.000000 3 H 1.086806 1.731269 0.000000 4 C 1.544263 2.139665 2.167429 0.000000 5 H 2.139665 2.282808 2.600441 1.087219 0.000000 6 H 2.167429 2.600441 3.050902 1.086806 1.731269 7 C 2.612823 3.466161 2.745280 1.520393 2.113367 8 H 3.548723 4.269970 3.732855 2.190672 2.429586 9 C 1.520393 2.113367 2.141347 2.612823 3.466161 10 H 2.190672 2.429586 2.553210 3.548723 4.269970 11 C 2.536435 3.239057 3.200763 3.026720 4.039207 12 H 2.779455 3.593078 3.467855 2.685591 3.738865 13 H 3.511837 4.114693 4.107973 4.095819 5.097454 14 C 3.026720 4.039207 2.799093 2.536435 3.239057 15 H 4.095819 5.097454 3.792709 3.511837 4.114693 16 H 2.685591 3.738865 2.302572 2.779455 3.593078 6 7 8 9 10 6 H 0.000000 7 C 2.141347 0.000000 8 H 2.553210 1.076322 0.000000 9 C 2.745280 3.447141 4.425368 0.000000 10 H 3.732855 4.425368 5.432353 1.076322 0.000000 11 C 2.799093 3.561995 4.424697 1.318872 2.073558 12 H 2.302572 2.951139 3.661551 2.076991 3.029749 13 H 3.792709 4.575085 5.414455 2.094823 2.418610 14 C 3.200763 1.318872 2.073558 3.561995 4.424697 15 H 4.107973 2.094823 2.418610 4.575085 5.414455 16 H 3.467855 2.076991 3.029749 2.951139 3.661551 11 12 13 14 15 11 C 0.000000 12 H 1.071791 0.000000 13 H 1.072457 1.834907 0.000000 14 C 3.627036 3.142197 4.509970 0.000000 15 H 4.509970 3.937150 5.301905 1.072457 0.000000 16 H 3.142197 2.957968 3.937150 1.071791 1.834907 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533836 -0.557859 0.985163 2 1 0 0.539079 -1.006080 1.975677 3 1 0 1.520664 -0.120758 0.857648 4 6 0 -0.533836 0.557859 0.985163 5 1 0 -0.539079 1.006080 1.975677 6 1 0 -1.520664 0.120758 0.857648 7 6 0 -0.351183 1.687414 -0.016006 8 1 0 -1.019157 2.517724 0.135202 9 6 0 0.351183 -1.687414 -0.016006 10 1 0 1.019157 -2.517724 0.135202 11 6 0 -0.533836 -1.733167 -0.992773 12 1 0 -1.176626 -0.896072 -1.179393 13 1 0 -0.614279 -2.578800 -1.647446 14 6 0 0.533836 1.733167 -0.992773 15 1 0 0.614279 2.578800 -1.647446 16 1 0 1.176626 0.896072 -1.179393 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4847180 2.4616763 2.0850354 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5074106289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.686625596 A.U. after 12 cycles Convg = 0.6127D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382170 -0.000952549 -0.001480388 2 1 0.000684746 -0.000634935 -0.000291206 3 1 0.000296828 -0.000087291 0.000715547 4 6 -0.000402485 0.000835948 0.001544069 5 1 -0.000778266 0.000098146 0.000584371 6 1 -0.000408647 -0.000554528 -0.000365020 7 6 -0.001785338 -0.001907289 -0.001744289 8 1 -0.000406923 0.000144510 0.000525299 9 6 0.001453397 0.000002017 0.002784845 10 1 0.000350990 -0.000465554 -0.000349962 11 6 -0.006128460 0.006031516 -0.000564140 12 1 0.003423386 -0.002802807 0.000823413 13 1 0.000075514 -0.000104204 0.000339431 14 6 0.007511063 0.001904347 -0.003769993 15 1 -0.000148010 -0.000311904 -0.000112176 16 1 -0.004119966 -0.001195423 0.001360201 ------------------------------------------------------------------- Cartesian Forces: Max 0.007511063 RMS 0.002138732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003440368 RMS 0.000969234 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -1.50D-03 DEPred=-5.83D-04 R= 2.57D+00 SS= 1.41D+00 RLast= 1.39D+00 DXNew= 4.9234D+00 4.1734D+00 Trust test= 2.57D+00 RLast= 1.39D+00 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00063 0.00366 0.00877 0.01375 0.01629 Eigenvalues --- 0.02079 0.02726 0.03275 0.03748 0.04572 Eigenvalues --- 0.04971 0.05308 0.05326 0.06547 0.08756 Eigenvalues --- 0.09384 0.09955 0.10552 0.11995 0.12636 Eigenvalues --- 0.14901 0.15300 0.15997 0.16215 0.20012 Eigenvalues --- 0.21059 0.26378 0.27333 0.29180 0.34574 Eigenvalues --- 0.34908 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37276 0.37316 0.37667 0.49368 Eigenvalues --- 0.51111 0.693361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.00470681D-04. DIIS coeffs: 2.10701 -3.13012 1.43299 2.91583 -2.32571 EnCoef did 100 forward-backward iterations Matrix for removal 4 Erem= -231.685127611387 Crem= 0.000D+00 En-DIIS coeffs: 0.74487 0.00000 0.00309 0.00099 0.25104 Point # 5 is marked for removal Iteration 1 RMS(Cart)= 0.08254539 RMS(Int)= 0.02288305 Iteration 2 RMS(Cart)= 0.02040453 RMS(Int)= 0.00349314 Iteration 3 RMS(Cart)= 0.00043247 RMS(Int)= 0.00347978 Iteration 4 RMS(Cart)= 0.00000300 RMS(Int)= 0.00347978 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00347978 ClnCor: largest displacement from symmetrization is 2.71D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05455 0.00004 -0.00112 0.00460 0.00348 2.05803 R2 2.05377 -0.00029 -0.00032 0.00078 0.00045 2.05422 R3 2.91823 0.00007 0.00316 -0.01894 -0.01343 2.90480 R4 2.87313 -0.00173 -0.00133 -0.00924 -0.01149 2.86164 R5 2.05455 0.00004 -0.00112 0.00460 0.00348 2.05803 R6 2.05377 -0.00029 -0.00032 0.00078 0.00045 2.05422 R7 2.87313 -0.00173 -0.00133 -0.00924 -0.01149 2.86164 R8 2.03395 0.00037 0.00048 0.00103 0.00152 2.03547 R9 2.49231 -0.00344 -0.00121 -0.00181 -0.00614 2.48617 R10 2.03395 0.00037 0.00048 0.00103 0.00152 2.03547 R11 2.49231 -0.00344 -0.00121 -0.00181 -0.00614 2.48617 R12 2.02539 -0.00046 -0.00028 0.00192 0.00056 2.02596 R13 2.02665 0.00001 0.00051 -0.00061 -0.00010 2.02655 R14 5.93789 -0.00181 -0.19936 0.39868 0.20052 6.13841 R15 5.93789 -0.00181 -0.19936 0.39868 0.20052 6.13841 R16 5.58975 0.00230 -0.37899 0.86109 0.48267 6.07242 R17 2.02665 0.00001 0.00051 -0.00061 -0.00010 2.02655 R18 2.02539 -0.00046 -0.00028 0.00192 0.00056 2.02596 A1 1.84245 0.00035 0.00425 -0.00147 0.00331 1.84576 A2 1.87674 0.00054 0.00169 -0.00009 -0.00027 1.87647 A3 1.86943 -0.00014 0.00015 -0.00458 -0.00768 1.86175 A4 1.91474 -0.00040 -0.00328 0.00256 -0.00133 1.91341 A5 1.90776 0.00008 0.00057 0.00116 0.00225 1.91001 A6 2.04172 -0.00034 -0.00255 0.00185 0.00355 2.04527 A7 1.87674 0.00054 0.00169 -0.00009 -0.00027 1.87647 A8 1.91474 -0.00040 -0.00328 0.00256 -0.00133 1.91341 A9 2.04172 -0.00034 -0.00255 0.00185 0.00355 2.04527 A10 1.84245 0.00035 0.00425 -0.00147 0.00331 1.84576 A11 1.86943 -0.00014 0.00015 -0.00458 -0.00768 1.86175 A12 1.90776 0.00008 0.00057 0.00116 0.00225 1.91001 A13 1.98893 0.00034 0.00108 -0.00551 -0.00342 1.98551 A14 2.20691 0.00036 0.00454 0.00447 0.00631 2.21322 A15 2.08718 -0.00070 -0.00560 0.00043 -0.00383 2.08335 A16 1.98893 0.00034 0.00108 -0.00551 -0.00342 1.98551 A17 2.20691 0.00036 0.00454 0.00447 0.00631 2.21322 A18 2.08718 -0.00070 -0.00560 0.00043 -0.00383 2.08335 A19 2.09938 0.00213 0.00930 0.00456 0.01445 2.11382 A20 2.12915 -0.00015 -0.00504 -0.00582 -0.00827 2.12088 A21 1.21288 0.00033 0.08159 -0.18408 -0.09866 1.11421 A22 2.05394 -0.00195 -0.00410 0.00146 -0.00578 2.04815 A23 2.29743 -0.00064 0.01433 -0.05402 -0.03770 2.25972 A24 1.89306 -0.00221 0.06722 -0.20273 -0.13017 1.76289 A25 1.21288 0.00033 0.08159 -0.18408 -0.09866 1.11421 A26 2.12915 -0.00015 -0.00504 -0.00582 -0.00827 2.12088 A27 2.09938 0.00213 0.00930 0.00456 0.01445 2.11382 A28 2.29743 -0.00064 0.01433 -0.05402 -0.03770 2.25972 A29 2.05394 -0.00195 -0.00410 0.00146 -0.00578 2.04815 A30 1.89306 -0.00221 0.06722 -0.20273 -0.13017 1.76289 D1 0.59945 0.00065 -0.02710 0.21124 0.18393 0.78338 D2 -1.39603 0.00016 -0.03131 0.21172 0.18086 -1.21517 D3 2.70199 0.00067 -0.02730 0.20642 0.17607 2.87806 D4 -1.39603 0.00016 -0.03131 0.21172 0.18086 -1.21517 D5 2.89168 -0.00033 -0.03553 0.21221 0.17778 3.06946 D6 0.70652 0.00018 -0.03152 0.20690 0.17299 0.87951 D7 2.70199 0.00067 -0.02730 0.20642 0.17607 2.87806 D8 0.70652 0.00018 -0.03152 0.20690 0.17299 0.87951 D9 -1.47865 0.00069 -0.02751 0.20160 0.16820 -1.31045 D10 -0.86204 0.00001 0.08560 -0.25208 -0.16465 -1.02669 D11 2.25997 0.00004 0.09427 -0.28895 -0.19630 2.06366 D12 1.12609 0.00039 0.09094 -0.25562 -0.16368 0.96241 D13 -2.03509 0.00041 0.09961 -0.29249 -0.19533 -2.23042 D14 -2.96844 -0.00036 0.08497 -0.24964 -0.16069 -3.12914 D15 0.15356 -0.00034 0.09365 -0.28650 -0.19234 -0.03878 D16 -2.96844 -0.00036 0.08497 -0.24964 -0.16069 -3.12914 D17 0.15356 -0.00034 0.09365 -0.28650 -0.19234 -0.03878 D18 -0.86204 0.00001 0.08560 -0.25208 -0.16465 -1.02669 D19 2.25997 0.00004 0.09427 -0.28895 -0.19630 2.06366 D20 1.12609 0.00039 0.09094 -0.25562 -0.16368 0.96241 D21 -2.03509 0.00041 0.09961 -0.29249 -0.19533 -2.23042 D22 0.94745 0.00044 -0.07892 0.19985 0.12990 1.07735 D23 -3.11808 -0.00014 -0.00762 0.04405 0.04119 -3.07690 D24 0.06543 -0.00084 -0.01384 0.03820 0.02754 0.09297 D25 -2.21473 0.00048 -0.06986 0.16105 0.09667 -2.11805 D26 0.00292 -0.00010 0.00144 0.00525 0.00796 0.01088 D27 -3.09674 -0.00080 -0.00478 -0.00060 -0.00569 -3.10243 D28 0.06543 -0.00084 -0.01384 0.03820 0.02754 0.09297 D29 -3.11808 -0.00014 -0.00762 0.04405 0.04119 -3.07690 D30 0.94745 0.00044 -0.07892 0.19985 0.12990 1.07735 D31 -3.09674 -0.00080 -0.00478 -0.00060 -0.00569 -3.10243 D32 0.00292 -0.00010 0.00144 0.00525 0.00796 0.01088 D33 -2.21473 0.00048 -0.06986 0.16105 0.09667 -2.11805 D34 0.75230 -0.00002 -0.04652 0.08464 0.04857 0.80087 D35 -2.34914 -0.00073 -0.05247 0.07922 0.03556 -2.31358 D36 -1.98475 0.00090 0.13687 -0.27565 -0.13961 -2.12437 D37 2.28942 0.00084 0.05575 -0.11924 -0.05895 2.23048 D38 -1.98475 0.00090 0.13687 -0.27565 -0.13961 -2.12437 D39 2.28942 0.00084 0.05575 -0.11924 -0.05895 2.23048 D40 0.75230 -0.00002 -0.04652 0.08464 0.04857 0.80087 D41 -2.34914 -0.00073 -0.05247 0.07922 0.03556 -2.31358 Item Value Threshold Converged? Maximum Force 0.003440 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.326083 0.001800 NO RMS Displacement 0.092500 0.001200 NO Predicted change in Energy=-5.310908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512408 -1.386358 0.115967 2 1 0 -1.109324 -0.800663 -0.708982 3 1 0 -2.591912 -1.271628 0.059594 4 6 0 -0.994377 -0.763227 1.422183 5 1 0 -1.107282 0.316651 1.337487 6 1 0 0.073966 -0.942017 1.513541 7 6 0 -1.685417 -1.172900 2.705842 8 1 0 -1.286895 -0.694825 3.584944 9 6 0 -1.144244 -2.829924 -0.155556 10 1 0 -1.525092 -3.206557 -1.090060 11 6 0 -0.388552 -3.604752 0.592399 12 1 0 -0.023950 -3.271332 1.543857 13 1 0 -0.133849 -4.601259 0.288836 14 6 0 -2.716917 -1.981152 2.822479 15 1 0 -3.177844 -2.168335 3.772509 16 1 0 -3.113696 -2.499262 1.971889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089063 0.000000 3 H 1.087047 1.735104 0.000000 4 C 1.537156 2.134591 2.160379 0.000000 5 H 2.134591 2.331615 2.521858 1.089063 0.000000 6 H 2.160379 2.521858 3.054426 1.087047 1.735104 7 C 2.604410 3.483026 2.798948 1.514315 2.103663 8 H 3.544415 4.298899 3.803139 2.183525 2.471115 9 C 1.514315 2.103663 2.137831 2.604410 3.483026 10 H 2.183525 2.471115 2.490734 3.544415 4.298899 11 C 2.532057 3.174275 3.253021 3.021560 4.055752 12 H 2.794191 3.515328 3.577190 2.692049 3.753641 13 H 3.502269 4.048669 4.145005 4.093344 5.121823 14 C 3.021560 4.055752 2.855273 2.532057 3.174275 15 H 4.093344 5.121823 3.864342 3.502269 4.048669 16 H 2.692049 3.753641 2.331570 2.794191 3.515328 6 7 8 9 10 6 H 0.000000 7 C 2.137831 0.000000 8 H 2.490734 1.077124 0.000000 9 C 2.798948 3.350552 4.309332 0.000000 10 H 3.803139 4.309332 5.312363 1.077124 0.000000 11 C 2.855273 3.473098 4.269663 1.315624 2.069046 12 H 2.331570 2.917894 3.521287 2.082764 3.032349 13 H 3.864342 4.472463 5.239663 2.087105 2.404601 14 C 3.253021 1.315624 2.069046 3.473098 4.269663 15 H 4.145005 2.087105 2.404601 4.472463 5.239663 16 H 3.577190 2.082764 3.032349 2.917894 3.521287 11 12 13 14 15 11 C 0.000000 12 H 1.072089 0.000000 13 H 1.072404 1.831901 0.000000 14 C 3.609795 3.248309 4.467275 0.000000 15 H 4.467275 4.016285 5.226950 1.072404 0.000000 16 H 3.248309 3.213384 4.016285 1.072089 1.831901 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.529931 -0.556673 1.005537 2 1 0 0.468739 -1.067422 1.965458 3 1 0 1.522825 -0.115687 0.968618 4 6 0 -0.529931 0.556673 1.005537 5 1 0 -0.468739 1.067422 1.965458 6 1 0 -1.522825 0.115687 0.968618 7 6 0 -0.412461 1.623707 -0.062540 8 1 0 -1.175084 2.382116 -0.004076 9 6 0 0.412461 -1.623707 -0.062540 10 1 0 1.175084 -2.382116 -0.004076 11 6 0 -0.529931 -1.725349 -0.974918 12 1 0 -1.281878 -0.968632 -1.081361 13 1 0 -0.562921 -2.552131 -1.657115 14 6 0 0.529931 1.725349 -0.974918 15 1 0 0.562921 2.552131 -1.657115 16 1 0 1.281878 0.968632 -1.081361 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3708093 2.5224750 2.1438705 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3090871157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.687226759 A.U. after 12 cycles Convg = 0.4754D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001951647 0.000549501 -0.001878093 2 1 -0.000527557 -0.000029349 0.000376394 3 1 0.000375988 -0.000271551 0.000624374 4 6 0.002275587 0.001309849 0.000862618 5 1 0.000441843 -0.000462628 -0.000107703 6 1 -0.000519456 -0.000551921 -0.000174639 7 6 -0.000882313 0.001344406 -0.000027711 8 1 -0.000666503 0.000075910 0.000257949 9 6 0.001198551 0.000470732 -0.000963618 10 1 0.000619011 -0.000348503 -0.000109074 11 6 -0.002817578 0.002734631 0.001312126 12 1 0.002465796 -0.001995392 -0.000032398 13 1 -0.000327706 -0.000761069 0.001001431 14 6 0.003218082 -0.000435816 -0.002567613 15 1 -0.000030300 -0.001293817 0.000120835 16 1 -0.002871799 -0.000334984 0.001305121 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218082 RMS 0.001301570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001655022 RMS 0.000633044 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -6.01D-04 DEPred=-5.31D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 1.07D+00 DXNew= 5.0454D+00 3.2166D+00 Trust test= 1.13D+00 RLast= 1.07D+00 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00095 0.00401 0.00977 0.01429 0.01653 Eigenvalues --- 0.02244 0.02834 0.03280 0.04025 0.04451 Eigenvalues --- 0.04998 0.05308 0.05433 0.06156 0.08084 Eigenvalues --- 0.09694 0.09987 0.10564 0.11486 0.12671 Eigenvalues --- 0.13440 0.15049 0.15979 0.16196 0.19244 Eigenvalues --- 0.21063 0.26826 0.27018 0.29126 0.34998 Eigenvalues --- 0.35473 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37283 0.37317 0.37700 0.48756 Eigenvalues --- 0.51272 0.667991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.05274633D-04. DIIS coeffs: 1.01837 -0.16737 -1.29725 2.46870 -1.02245 Iteration 1 RMS(Cart)= 0.06045279 RMS(Int)= 0.00871296 Iteration 2 RMS(Cart)= 0.00492838 RMS(Int)= 0.00616180 Iteration 3 RMS(Cart)= 0.00003495 RMS(Int)= 0.00616171 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00616171 ClnCor: largest displacement from symmetrization is 1.56D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05803 -0.00050 -0.00305 0.00036 -0.00270 2.05533 R2 2.05422 -0.00043 -0.00164 -0.00007 -0.00171 2.05251 R3 2.90480 0.00137 0.01031 -0.00033 0.01479 2.91959 R4 2.86164 0.00066 0.00468 -0.00342 0.00244 2.86409 R5 2.05803 -0.00050 -0.00305 0.00036 -0.00270 2.05533 R6 2.05422 -0.00043 -0.00164 -0.00007 -0.00171 2.05251 R7 2.86164 0.00066 0.00468 -0.00342 0.00244 2.86409 R8 2.03547 0.00000 0.00024 -0.00029 -0.00005 2.03542 R9 2.48617 0.00030 -0.00182 0.00247 -0.00234 2.48383 R10 2.03547 0.00000 0.00024 -0.00029 -0.00005 2.03542 R11 2.48617 0.00030 -0.00182 0.00247 -0.00234 2.48383 R12 2.02596 -0.00068 -0.00204 0.00223 -0.00166 2.02430 R13 2.02655 0.00035 0.00067 0.00078 0.00145 2.02800 R14 6.13841 -0.00096 -0.12663 0.00796 -0.12101 6.01740 R15 6.13841 -0.00096 -0.12663 0.00796 -0.12101 6.01740 R16 6.07242 0.00166 -0.31124 0.04676 -0.25938 5.81304 R17 2.02655 0.00035 0.00067 0.00078 0.00145 2.02800 R18 2.02596 -0.00068 -0.00204 0.00223 -0.00166 2.02430 A1 1.84576 -0.00001 0.00769 -0.00134 0.00824 1.85399 A2 1.87647 -0.00006 0.00387 0.00380 0.00177 1.87824 A3 1.86175 0.00053 0.00480 0.00461 0.00188 1.86363 A4 1.91341 0.00024 -0.00797 0.00444 -0.00639 1.90702 A5 1.91001 0.00021 -0.00063 -0.00146 -0.00417 1.90584 A6 2.04527 -0.00084 -0.00607 -0.00927 0.00010 2.04537 A7 1.87647 -0.00006 0.00387 0.00380 0.00177 1.87824 A8 1.91341 0.00024 -0.00797 0.00444 -0.00639 1.90702 A9 2.04527 -0.00084 -0.00607 -0.00927 0.00010 2.04537 A10 1.84576 -0.00001 0.00769 -0.00134 0.00824 1.85399 A11 1.86175 0.00053 0.00480 0.00461 0.00188 1.86363 A12 1.91001 0.00021 -0.00063 -0.00146 -0.00417 1.90584 A13 1.98551 0.00053 0.00394 0.00317 0.00344 1.98895 A14 2.21322 0.00007 -0.00056 -0.00129 0.00593 2.21916 A15 2.08335 -0.00059 -0.00360 -0.00165 -0.00861 2.07474 A16 1.98551 0.00053 0.00394 0.00317 0.00344 1.98895 A17 2.21322 0.00007 -0.00056 -0.00129 0.00593 2.21916 A18 2.08335 -0.00059 -0.00360 -0.00165 -0.00861 2.07474 A19 2.11382 0.00162 0.00779 0.00901 0.01980 2.13362 A20 2.12088 0.00003 0.00252 -0.00411 0.00365 2.12453 A21 1.11421 0.00048 0.08278 -0.00939 0.08014 1.19435 A22 2.04815 -0.00165 -0.00998 -0.00488 -0.02321 2.02494 A23 2.25972 -0.00089 0.01555 -0.00601 0.01835 2.27807 A24 1.76289 -0.00140 0.06920 -0.01892 0.05853 1.82142 A25 1.11421 0.00048 0.08278 -0.00939 0.08014 1.19435 A26 2.12088 0.00003 0.00252 -0.00411 0.00365 2.12453 A27 2.11382 0.00162 0.00779 0.00901 0.01980 2.13362 A28 2.25972 -0.00089 0.01555 -0.00601 0.01835 2.27807 A29 2.04815 -0.00165 -0.00998 -0.00488 -0.02321 2.02494 A30 1.76289 -0.00140 0.06920 -0.01892 0.05853 1.82142 D1 0.78338 -0.00004 -0.08592 -0.01258 -0.09984 0.68354 D2 -1.21517 -0.00012 -0.09292 -0.01531 -0.10722 -1.32239 D3 2.87806 0.00005 -0.08074 -0.00976 -0.09594 2.78212 D4 -1.21517 -0.00012 -0.09292 -0.01531 -0.10722 -1.32239 D5 3.06946 -0.00019 -0.09992 -0.01803 -0.11459 2.95487 D6 0.87951 -0.00003 -0.08775 -0.01248 -0.10332 0.77618 D7 2.87806 0.00005 -0.08074 -0.00976 -0.09594 2.78212 D8 0.87951 -0.00003 -0.08775 -0.01248 -0.10332 0.77618 D9 -1.31045 0.00014 -0.07557 -0.00694 -0.09205 -1.40250 D10 -1.02669 0.00014 0.11053 -0.00335 0.11049 -0.91620 D11 2.06366 0.00035 0.13165 0.00204 0.13307 2.19674 D12 0.96241 0.00050 0.12174 -0.00322 0.11904 1.08145 D13 -2.23042 0.00071 0.14286 0.00217 0.14162 -2.08880 D14 -3.12914 0.00035 0.10584 -0.00582 0.10667 -3.02247 D15 -0.03878 0.00056 0.12695 -0.00042 0.12925 0.09048 D16 -3.12914 0.00035 0.10584 -0.00582 0.10667 -3.02247 D17 -0.03878 0.00056 0.12695 -0.00042 0.12925 0.09048 D18 -1.02669 0.00014 0.11053 -0.00335 0.11049 -0.91620 D19 2.06366 0.00035 0.13165 0.00204 0.13307 2.19674 D20 0.96241 0.00050 0.12174 -0.00322 0.11904 1.08145 D21 -2.23042 0.00071 0.14286 0.00217 0.14162 -2.08880 D22 1.07735 0.00038 -0.10104 0.00822 -0.08127 0.99607 D23 -3.07690 -0.00048 -0.02659 -0.00203 -0.02431 -3.10121 D24 0.09297 -0.00053 -0.04054 -0.00269 -0.03734 0.05562 D25 -2.11805 0.00064 -0.07905 0.01401 -0.05736 -2.17542 D26 0.01088 -0.00023 -0.00459 0.00376 -0.00040 0.01048 D27 -3.10243 -0.00027 -0.01855 0.00311 -0.01343 -3.11587 D28 0.09297 -0.00053 -0.04054 -0.00269 -0.03734 0.05562 D29 -3.07690 -0.00048 -0.02659 -0.00203 -0.02431 -3.10121 D30 1.07735 0.00038 -0.10104 0.00822 -0.08127 0.99607 D31 -3.10243 -0.00027 -0.01855 0.00311 -0.01343 -3.11587 D32 0.01088 -0.00023 -0.00459 0.00376 -0.00040 0.01048 D33 -2.11805 0.00064 -0.07905 0.01401 -0.05736 -2.17542 D34 0.80087 0.00029 -0.03635 0.00099 -0.02334 0.77753 D35 -2.31358 0.00023 -0.04971 0.00036 -0.03605 -2.34964 D36 -2.12437 0.00055 0.14226 -0.00988 0.12401 -2.00036 D37 2.23048 -0.00001 0.05229 0.00074 0.06348 2.29396 D38 -2.12437 0.00055 0.14226 -0.00988 0.12401 -2.00036 D39 2.23048 -0.00001 0.05229 0.00074 0.06348 2.29396 D40 0.80087 0.00029 -0.03635 0.00099 -0.02334 0.77753 D41 -2.31358 0.00023 -0.04971 0.00036 -0.03605 -2.34964 Item Value Threshold Converged? Maximum Force 0.001655 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.226402 0.001800 NO RMS Displacement 0.062371 0.001200 NO Predicted change in Energy=-5.552473D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520764 -1.385355 0.114243 2 1 0 -1.165398 -0.772005 -0.710661 3 1 0 -2.604490 -1.314303 0.100369 4 6 0 -0.985893 -0.763494 1.423504 5 1 0 -1.046013 0.317806 1.322883 6 1 0 0.068937 -1.000402 1.527960 7 6 0 -1.707134 -1.124249 2.706757 8 1 0 -1.367310 -0.575018 3.568731 9 6 0 -1.110891 -2.811787 -0.192946 10 1 0 -1.414609 -3.153778 -1.168104 11 6 0 -0.421382 -3.623009 0.577841 12 1 0 -0.111719 -3.347391 1.565585 13 1 0 -0.147073 -4.609527 0.256542 14 6 0 -2.688289 -1.987018 2.850212 15 1 0 -3.162768 -2.149432 3.798995 16 1 0 -3.052996 -2.578577 2.035018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087634 0.000000 3 H 1.086142 1.738632 0.000000 4 C 1.544980 2.141718 2.161928 0.000000 5 H 2.141718 2.310248 2.566549 1.087634 0.000000 6 H 2.161928 2.566549 3.046927 1.086142 1.738632 7 C 2.612287 3.477974 2.763083 1.515609 2.105163 8 H 3.551575 4.288680 3.755888 2.187008 2.438073 9 C 1.515609 2.105163 2.135259 2.612287 3.477974 10 H 2.187008 2.438073 2.531503 3.551575 4.288680 11 C 2.535874 3.215901 3.213108 3.034904 4.058974 12 H 2.818047 3.595017 3.534715 2.731464 3.790182 13 H 3.507501 4.086446 4.113611 4.105776 5.120917 14 C 3.034904 4.058974 2.832173 2.535874 3.215901 15 H 4.105776 5.120917 3.832617 3.507501 4.086446 16 H 2.731464 3.790182 2.354233 2.818047 3.595017 6 7 8 9 10 6 H 0.000000 7 C 2.135259 0.000000 8 H 2.531503 1.077096 0.000000 9 C 2.763083 3.407575 4.383960 0.000000 10 H 3.755888 4.383960 5.393501 1.077096 0.000000 11 C 2.832173 3.525513 4.373837 1.314388 2.062766 12 H 2.354233 2.964791 3.643509 2.092283 3.034479 13 H 3.832617 4.537015 5.360676 2.088745 2.399057 14 C 3.213108 1.314388 2.062766 3.525513 4.373837 15 H 4.113611 2.088745 2.399057 4.537015 5.360676 16 H 3.534715 2.092283 3.034479 2.964791 3.643509 11 12 13 14 15 11 C 0.000000 12 H 1.071211 0.000000 13 H 1.073172 1.818744 0.000000 14 C 3.602638 3.184273 4.479114 0.000000 15 H 4.479114 3.966374 5.262648 1.073172 0.000000 16 H 3.184273 3.076126 3.966374 1.071211 1.818744 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527058 -0.564757 1.000525 2 1 0 0.497623 -1.042440 1.977203 3 1 0 1.517888 -0.130219 0.904937 4 6 0 -0.527058 0.564757 1.000525 5 1 0 -0.497623 1.042440 1.977203 6 1 0 -1.517888 0.130219 0.904937 7 6 0 -0.363711 1.664514 -0.029487 8 1 0 -1.054997 2.481823 0.089953 9 6 0 0.363711 -1.664514 -0.029487 10 1 0 1.054997 -2.481823 0.089953 11 6 0 -0.527058 -1.722487 -0.994259 12 1 0 -1.224792 -0.930334 -1.176345 13 1 0 -0.587791 -2.564833 -1.656424 14 6 0 0.527058 1.722487 -0.994259 15 1 0 0.587791 2.564833 -1.656424 16 1 0 1.224792 0.930334 -1.176345 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4201183 2.4942695 2.1000735 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7642023349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.687354956 A.U. after 12 cycles Convg = 0.3292D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308440 0.000427467 0.001054957 2 1 -0.000505951 0.000264132 0.000199768 3 1 -0.000235340 0.000327720 -0.000381642 4 6 0.000255351 -0.000732187 -0.000888536 5 1 0.000523491 -0.000163454 -0.000254752 6 1 0.000365197 0.000417636 -0.000025431 7 6 0.000504903 0.000550851 -0.000640166 8 1 0.000217298 0.000149402 -0.000146358 9 6 -0.000245676 0.000937059 -0.000172450 10 1 -0.000147224 0.000252807 -0.000073306 11 6 0.000675157 -0.000514261 0.002310559 12 1 0.000851633 0.000537852 0.000891908 13 1 -0.000969355 -0.000292750 -0.000559956 14 6 -0.001110123 -0.001982351 -0.000947046 15 1 0.000928491 0.000058199 0.000688055 16 1 -0.000799413 -0.000238123 -0.001055603 ------------------------------------------------------------------- Cartesian Forces: Max 0.002310559 RMS 0.000716821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001689157 RMS 0.000538915 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -1.28D-04 DEPred=-5.55D-05 R= 2.31D+00 SS= 1.41D+00 RLast= 6.82D-01 DXNew= 5.0454D+00 2.0457D+00 Trust test= 2.31D+00 RLast= 6.82D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00082 0.00404 0.00917 0.01451 0.01623 Eigenvalues --- 0.02152 0.02476 0.03284 0.03714 0.03863 Eigenvalues --- 0.04777 0.05047 0.05384 0.05490 0.07984 Eigenvalues --- 0.09444 0.09964 0.10446 0.10995 0.12646 Eigenvalues --- 0.13012 0.15149 0.15994 0.16272 0.20409 Eigenvalues --- 0.20834 0.26903 0.27189 0.29039 0.34918 Eigenvalues --- 0.35069 0.37203 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37292 0.37389 0.37668 0.49102 Eigenvalues --- 0.51091 0.701731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-7.90454002D-05. DIIS coeffs: 1.31352 -0.23949 0.85897 -1.56703 0.63402 Iteration 1 RMS(Cart)= 0.07185552 RMS(Int)= 0.01645605 Iteration 2 RMS(Cart)= 0.01545337 RMS(Int)= 0.00409804 Iteration 3 RMS(Cart)= 0.00013834 RMS(Int)= 0.00409607 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00409607 ClnCor: largest displacement from symmetrization is 1.36D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05533 -0.00017 0.00249 -0.00054 0.00196 2.05729 R2 2.05251 0.00026 0.00092 0.00005 0.00097 2.05348 R3 2.91959 -0.00140 -0.01429 -0.00231 -0.01872 2.90087 R4 2.86409 0.00005 -0.00368 -0.00238 -0.00692 2.85716 R5 2.05533 -0.00017 0.00249 -0.00054 0.00196 2.05729 R6 2.05251 0.00026 0.00092 0.00005 0.00097 2.05348 R7 2.86409 0.00005 -0.00368 -0.00238 -0.00692 2.85716 R8 2.03542 0.00003 0.00070 0.00029 0.00099 2.03641 R9 2.48383 0.00169 -0.00064 0.00245 0.00282 2.48666 R10 2.03542 0.00003 0.00070 0.00029 0.00099 2.03641 R11 2.48383 0.00169 -0.00064 0.00245 0.00282 2.48666 R12 2.02430 0.00026 -0.00183 0.00240 0.00188 2.02618 R13 2.02800 0.00019 0.00008 0.00063 0.00071 2.02871 R14 6.01740 -0.00114 0.13636 -0.00342 0.13630 6.15371 R15 6.01740 -0.00114 0.13636 -0.00342 0.13630 6.15371 R16 5.81304 0.00103 0.36026 0.04506 0.39879 6.21182 R17 2.02800 0.00019 0.00008 0.00063 0.00071 2.02871 R18 2.02430 0.00026 -0.00183 0.00240 0.00188 2.02618 A1 1.85399 -0.00038 -0.00369 0.00076 -0.00418 1.84982 A2 1.87824 -0.00009 -0.00384 0.00484 0.00492 1.88316 A3 1.86363 0.00047 -0.00164 0.00184 0.00389 1.86752 A4 1.90702 0.00053 0.00205 0.00059 0.00442 1.91144 A5 1.90584 0.00037 0.00492 -0.00041 0.00716 1.91300 A6 2.04537 -0.00088 0.00135 -0.00682 -0.01553 2.02984 A7 1.87824 -0.00009 -0.00384 0.00484 0.00492 1.88316 A8 1.90702 0.00053 0.00205 0.00059 0.00442 1.91144 A9 2.04537 -0.00088 0.00135 -0.00682 -0.01553 2.02984 A10 1.85399 -0.00038 -0.00369 0.00076 -0.00418 1.84982 A11 1.86363 0.00047 -0.00164 0.00184 0.00389 1.86752 A12 1.90584 0.00037 0.00492 -0.00041 0.00716 1.91300 A13 1.98895 -0.00048 -0.00578 0.00039 -0.00264 1.98631 A14 2.21916 0.00034 0.00970 -0.00350 0.00051 2.21966 A15 2.07474 0.00015 -0.00394 0.00326 0.00189 2.07662 A16 1.98895 -0.00048 -0.00578 0.00039 -0.00264 1.98631 A17 2.21916 0.00034 0.00970 -0.00350 0.00051 2.21966 A18 2.07474 0.00015 -0.00394 0.00326 0.00189 2.07662 A19 2.13362 -0.00012 0.00252 0.00520 0.00631 2.13993 A20 2.12453 -0.00038 -0.00633 -0.00338 -0.01423 2.11030 A21 1.19435 -0.00066 -0.08133 -0.01028 -0.09175 1.10260 A22 2.02494 0.00049 0.00378 -0.00189 0.00792 2.03286 A23 2.27807 -0.00062 -0.02906 -0.01796 -0.05420 2.22387 A24 1.82142 -0.00095 -0.09361 -0.02092 -0.11948 1.70194 A25 1.19435 -0.00066 -0.08133 -0.01028 -0.09175 1.10260 A26 2.12453 -0.00038 -0.00633 -0.00338 -0.01423 2.11030 A27 2.13362 -0.00012 0.00252 0.00520 0.00631 2.13993 A28 2.27807 -0.00062 -0.02906 -0.01796 -0.05420 2.22387 A29 2.02494 0.00049 0.00378 -0.00189 0.00792 2.03286 A30 1.82142 -0.00095 -0.09361 -0.02092 -0.11948 1.70194 D1 0.68354 -0.00019 0.11901 -0.00189 0.11804 0.80158 D2 -1.32239 0.00004 0.12439 -0.00566 0.11804 -1.20435 D3 2.78212 -0.00023 0.11477 -0.00026 0.11658 2.89870 D4 -1.32239 0.00004 0.12439 -0.00566 0.11804 -1.20435 D5 2.95487 0.00027 0.12976 -0.00943 0.11804 3.07290 D6 0.77618 0.00000 0.12014 -0.00403 0.11658 0.89277 D7 2.78212 -0.00023 0.11477 -0.00026 0.11658 2.89870 D8 0.77618 0.00000 0.12014 -0.00403 0.11658 0.89277 D9 -1.40250 -0.00027 0.11052 0.00137 0.11512 -1.28737 D10 -0.91620 0.00008 -0.12319 -0.00869 -0.13372 -1.04992 D11 2.19674 0.00003 -0.13988 -0.00186 -0.14265 2.05409 D12 1.08145 0.00006 -0.12590 -0.00706 -0.13302 0.94843 D13 -2.08880 0.00001 -0.14260 -0.00022 -0.14195 -2.23075 D14 -3.02247 0.00041 -0.11779 -0.01195 -0.13295 3.12777 D15 0.09048 0.00036 -0.13449 -0.00511 -0.14189 -0.05141 D16 -3.02247 0.00041 -0.11779 -0.01195 -0.13295 3.12777 D17 0.09048 0.00036 -0.13449 -0.00511 -0.14189 -0.05141 D18 -0.91620 0.00008 -0.12319 -0.00869 -0.13372 -1.04992 D19 2.19674 0.00003 -0.13988 -0.00186 -0.14265 2.05409 D20 1.08145 0.00006 -0.12590 -0.00706 -0.13302 0.94843 D21 -2.08880 0.00001 -0.14260 -0.00022 -0.14195 -2.23075 D22 0.99607 0.00091 0.09977 0.01047 0.10691 1.10299 D23 -3.10121 -0.00012 0.02121 -0.01542 0.00487 -3.09635 D24 0.05562 -0.00006 0.01853 -0.00974 0.00501 0.06063 D25 -2.17542 0.00085 0.08224 0.01755 0.09750 -2.07791 D26 0.01048 -0.00018 0.00369 -0.00833 -0.00455 0.00594 D27 -3.11587 -0.00013 0.00101 -0.00266 -0.00440 -3.12027 D28 0.05562 -0.00006 0.01853 -0.00974 0.00501 0.06063 D29 -3.10121 -0.00012 0.02121 -0.01542 0.00487 -3.09635 D30 0.99607 0.00091 0.09977 0.01047 0.10691 1.10299 D31 -3.11587 -0.00013 0.00101 -0.00266 -0.00440 -3.12027 D32 0.01048 -0.00018 0.00369 -0.00833 -0.00455 0.00594 D33 -2.17542 0.00085 0.08224 0.01755 0.09750 -2.07791 D34 0.77753 0.00041 0.04883 0.01345 0.05578 0.83331 D35 -2.34964 0.00047 0.04656 0.01884 0.05610 -2.29353 D36 -2.00036 -0.00028 -0.12720 -0.02215 -0.13982 -2.14018 D37 2.29396 0.00068 -0.04599 -0.01085 -0.06646 2.22750 D38 -2.00036 -0.00028 -0.12720 -0.02215 -0.13982 -2.14018 D39 2.29396 0.00068 -0.04599 -0.01085 -0.06646 2.22750 D40 0.77753 0.00041 0.04883 0.01345 0.05578 0.83331 D41 -2.34964 0.00047 0.04656 0.01884 0.05610 -2.29353 Item Value Threshold Converged? Maximum Force 0.001689 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.306338 0.001800 NO RMS Displacement 0.082136 0.001200 NO Predicted change in Energy=-5.840905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512311 -1.373249 0.110905 2 1 0 -1.106741 -0.797992 -0.719633 3 1 0 -2.591175 -1.254307 0.058754 4 6 0 -0.990307 -0.752416 1.414180 5 1 0 -1.107521 0.327434 1.340789 6 1 0 0.077925 -0.932380 1.499658 7 6 0 -1.681407 -1.186623 2.686902 8 1 0 -1.274696 -0.737125 3.577857 9 6 0 -1.148957 -2.820235 -0.134412 10 1 0 -1.546812 -3.218906 -1.053126 11 6 0 -0.391429 -3.588572 0.618819 12 1 0 0.018759 -3.258175 1.552740 13 1 0 -0.164548 -4.596245 0.326212 14 6 0 -2.713711 -1.995451 2.795032 15 1 0 -3.152587 -2.204581 3.752190 16 1 0 -3.152275 -2.488716 1.950061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088669 0.000000 3 H 1.086653 1.737139 0.000000 4 C 1.535072 2.137473 2.156815 0.000000 5 H 2.137473 2.347748 2.519275 1.088669 0.000000 6 H 2.156815 2.519275 3.050236 1.086653 1.737139 7 C 2.588278 3.476457 2.781981 1.511945 2.105644 8 H 3.532828 4.301202 3.792714 2.182341 2.483084 9 C 1.511945 2.105644 2.137624 2.588278 3.476457 10 H 2.182341 2.483084 2.487292 3.532828 4.301202 11 C 2.534169 3.176549 3.255971 3.005834 4.045878 12 H 2.824183 3.533119 3.613756 2.704856 3.764309 13 H 3.500076 4.050710 4.138672 4.079286 5.114800 14 C 3.005834 4.045878 2.837522 2.534169 3.176549 15 H 4.079286 5.114800 3.854825 3.500076 4.050710 16 H 2.704856 3.764309 2.327153 2.824183 3.533119 6 7 8 9 10 6 H 0.000000 7 C 2.137624 0.000000 8 H 2.487292 1.077620 0.000000 9 C 2.781981 3.303332 4.258650 0.000000 10 H 3.792714 4.258650 5.261111 1.077620 0.000000 11 C 2.837522 3.422041 4.203192 1.315882 2.065663 12 H 2.327153 2.910019 3.482789 2.098054 3.040246 13 H 3.854825 4.415794 5.167053 2.082174 2.389622 14 C 3.255971 1.315882 2.065663 3.422041 4.203192 15 H 4.138672 2.082174 2.389622 4.415794 5.167053 16 H 3.613756 2.098054 3.040246 2.910019 3.482789 11 12 13 14 15 11 C 0.000000 12 H 1.072206 0.000000 13 H 1.073545 1.824391 0.000000 14 C 3.559064 3.256402 4.399709 0.000000 15 H 4.399709 4.000634 5.136707 1.073545 0.000000 16 H 3.256402 3.287154 4.000634 1.072206 1.824391 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533121 -0.552171 1.016597 2 1 0 0.474727 -1.073599 1.970486 3 1 0 1.521679 -0.102359 0.981428 4 6 0 -0.533121 0.552171 1.016597 5 1 0 -0.474727 1.073599 1.970486 6 1 0 -1.521679 0.102359 0.981428 7 6 0 -0.413234 1.599136 -0.067593 8 1 0 -1.189036 2.346490 -0.038300 9 6 0 0.413234 -1.599136 -0.067593 10 1 0 1.189036 -2.346490 -0.038300 11 6 0 -0.533121 -1.697797 -0.976561 12 1 0 -1.321517 -0.977210 -1.070427 13 1 0 -0.541647 -2.510589 -1.677842 14 6 0 0.533121 1.697797 -0.976561 15 1 0 0.541647 2.510589 -1.677842 16 1 0 1.321517 0.977210 -1.070427 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3019477 2.5815305 2.1825285 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9047252811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.687563084 A.U. after 12 cycles Convg = 0.4137D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129649 0.001101302 -0.001327044 2 1 -0.000598094 0.000159809 0.000195580 3 1 0.000294136 -0.000575039 0.000083925 4 6 0.000602626 0.001613488 -0.000155625 5 1 0.000584664 -0.000236892 -0.000153482 6 1 -0.000443526 -0.000282431 0.000384378 7 6 -0.000223253 0.000433765 0.001290848 8 1 -0.000595095 -0.000267629 0.000052279 9 6 0.000141920 -0.000900594 -0.001035891 10 1 0.000490228 -0.000334284 0.000276453 11 6 -0.000678823 0.000049040 -0.000524949 12 1 0.000116196 -0.000234696 -0.000283146 13 1 -0.000056209 -0.000211090 0.000749678 14 6 0.000735857 0.000278324 0.000346161 15 1 -0.000109097 -0.000737732 -0.000231483 16 1 -0.000131883 0.000144658 0.000332319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613488 RMS 0.000565188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001670626 RMS 0.000393065 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 DE= -2.08D-04 DEPred=-5.84D-05 R= 3.56D+00 SS= 1.41D+00 RLast= 8.38D-01 DXNew= 5.0454D+00 2.5152D+00 Trust test= 3.56D+00 RLast= 8.38D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00098 0.00407 0.01004 0.01285 0.01647 Eigenvalues --- 0.01922 0.02550 0.03350 0.03409 0.04114 Eigenvalues --- 0.04635 0.05029 0.05480 0.05510 0.07936 Eigenvalues --- 0.09811 0.09969 0.10563 0.11235 0.12551 Eigenvalues --- 0.13113 0.14810 0.15988 0.16336 0.20045 Eigenvalues --- 0.21158 0.26741 0.27045 0.29083 0.35109 Eigenvalues --- 0.35706 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37304 0.37386 0.37603 0.48575 Eigenvalues --- 0.51249 0.692821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.02686162D-05. DIIS coeffs: 0.94694 0.17785 -0.26864 -0.08642 0.23027 Iteration 1 RMS(Cart)= 0.04947871 RMS(Int)= 0.00853121 Iteration 2 RMS(Cart)= 0.00633717 RMS(Int)= 0.00291221 Iteration 3 RMS(Cart)= 0.00002980 RMS(Int)= 0.00291203 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00291203 ClnCor: largest displacement from symmetrization is 6.96D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05729 -0.00029 -0.00193 -0.00017 -0.00209 2.05519 R2 2.05348 -0.00036 -0.00077 -0.00027 -0.00104 2.05244 R3 2.90087 0.00167 0.00957 0.00182 0.01346 2.91433 R4 2.85716 0.00142 0.00311 0.00328 0.00683 2.86399 R5 2.05729 -0.00029 -0.00193 -0.00017 -0.00209 2.05519 R6 2.05348 -0.00036 -0.00077 -0.00027 -0.00104 2.05244 R7 2.85716 0.00142 0.00311 0.00328 0.00683 2.86399 R8 2.03641 -0.00029 -0.00031 -0.00065 -0.00096 2.03545 R9 2.48666 -0.00005 -0.00001 -0.00016 -0.00154 2.48512 R10 2.03641 -0.00029 -0.00031 -0.00065 -0.00096 2.03545 R11 2.48666 -0.00005 -0.00001 -0.00016 -0.00154 2.48512 R12 2.02618 -0.00004 -0.00030 0.00007 -0.00110 2.02507 R13 2.02871 -0.00002 0.00035 -0.00010 0.00024 2.02895 R14 6.15371 0.00023 -0.12133 -0.02133 -0.14421 6.00950 R15 6.15371 0.00023 -0.12133 -0.02133 -0.14421 6.00950 R16 6.21182 -0.00024 -0.28096 -0.01373 -0.29122 5.92060 R17 2.02871 -0.00002 0.00035 -0.00010 0.00024 2.02895 R18 2.02618 -0.00004 -0.00030 0.00007 -0.00110 2.02507 A1 1.84982 -0.00007 0.00314 -0.00227 0.00170 1.85152 A2 1.88316 -0.00005 0.00147 0.00150 0.00030 1.88346 A3 1.86752 0.00036 0.00171 0.00536 0.00411 1.87163 A4 1.91144 0.00022 -0.00258 -0.00042 -0.00414 1.90730 A5 1.91300 -0.00048 -0.00245 -0.00492 -0.00860 1.90440 A6 2.02984 0.00002 -0.00064 0.00073 0.00666 2.03650 A7 1.88316 -0.00005 0.00147 0.00150 0.00030 1.88346 A8 1.91144 0.00022 -0.00258 -0.00042 -0.00414 1.90730 A9 2.02984 0.00002 -0.00064 0.00073 0.00666 2.03650 A10 1.84982 -0.00007 0.00314 -0.00227 0.00170 1.85152 A11 1.86752 0.00036 0.00171 0.00536 0.00411 1.87163 A12 1.91300 -0.00048 -0.00245 -0.00492 -0.00860 1.90440 A13 1.98631 0.00061 0.00279 0.00189 0.00329 1.98960 A14 2.21966 -0.00007 -0.00095 0.00035 0.00212 2.22179 A15 2.07662 -0.00054 -0.00157 -0.00214 -0.00501 2.07162 A16 1.98631 0.00061 0.00279 0.00189 0.00329 1.98960 A17 2.21966 -0.00007 -0.00095 0.00035 0.00212 2.22179 A18 2.07662 -0.00054 -0.00157 -0.00214 -0.00501 2.07162 A19 2.13993 0.00037 0.00296 -0.00213 0.00174 2.14166 A20 2.11030 0.00015 0.00308 0.00115 0.00786 2.11817 A21 1.10260 0.00062 0.06640 0.00188 0.06965 1.17225 A22 2.03286 -0.00053 -0.00599 0.00100 -0.00957 2.02329 A23 2.22387 -0.00017 0.02008 -0.00625 0.01800 2.24187 A24 1.70194 0.00020 0.06721 -0.00255 0.06903 1.77097 A25 1.10260 0.00062 0.06640 0.00188 0.06965 1.17225 A26 2.11030 0.00015 0.00308 0.00115 0.00786 2.11817 A27 2.13993 0.00037 0.00296 -0.00213 0.00174 2.14166 A28 2.22387 -0.00017 0.02008 -0.00625 0.01800 2.24187 A29 2.03286 -0.00053 -0.00599 0.00100 -0.00957 2.02329 A30 1.70194 0.00020 0.06721 -0.00255 0.06903 1.77097 D1 0.80158 -0.00033 -0.08146 -0.00213 -0.08414 0.71745 D2 -1.20435 -0.00034 -0.08462 -0.00004 -0.08416 -1.28851 D3 2.89870 0.00011 -0.07852 0.00644 -0.07411 2.82459 D4 -1.20435 -0.00034 -0.08462 -0.00004 -0.08416 -1.28851 D5 3.07290 -0.00035 -0.08778 0.00205 -0.08418 2.98872 D6 0.89277 0.00010 -0.08168 0.00853 -0.07413 0.81864 D7 2.89870 0.00011 -0.07852 0.00644 -0.07411 2.82459 D8 0.89277 0.00010 -0.08168 0.00853 -0.07413 0.81864 D9 -1.28737 0.00055 -0.07558 0.01500 -0.06408 -1.35145 D10 -1.04992 0.00015 0.09350 -0.00210 0.09283 -0.95709 D11 2.05409 0.00028 0.10815 0.00113 0.10938 2.16346 D12 0.94843 0.00003 0.09685 -0.00437 0.09270 1.04113 D13 -2.23075 0.00015 0.11149 -0.00114 0.10925 -2.12150 D14 3.12777 -0.00007 0.09069 -0.00856 0.08492 -3.07049 D15 -0.05141 0.00006 0.10534 -0.00532 0.10147 0.05006 D16 3.12777 -0.00007 0.09069 -0.00856 0.08492 -3.07049 D17 -0.05141 0.00006 0.10534 -0.00532 0.10147 0.05006 D18 -1.04992 0.00015 0.09350 -0.00210 0.09283 -0.95709 D19 2.05409 0.00028 0.10815 0.00113 0.10938 2.16346 D20 0.94843 0.00003 0.09685 -0.00437 0.09270 1.04113 D21 -2.23075 0.00015 0.11149 -0.00114 0.10925 -2.12150 D22 1.10299 -0.00024 -0.07583 0.00377 -0.06810 1.03489 D23 -3.09635 -0.00022 -0.01712 -0.00320 -0.01841 -3.11475 D24 0.06063 -0.00018 -0.01913 -0.00517 -0.02149 0.03914 D25 -2.07791 -0.00009 -0.06043 0.00723 -0.05070 -2.12861 D26 0.00594 -0.00007 -0.00173 0.00026 -0.00101 0.00493 D27 -3.12027 -0.00003 -0.00373 -0.00171 -0.00409 -3.12436 D28 0.06063 -0.00018 -0.01913 -0.00517 -0.02149 0.03914 D29 -3.09635 -0.00022 -0.01712 -0.00320 -0.01841 -3.11475 D30 1.10299 -0.00024 -0.07583 0.00377 -0.06810 1.03489 D31 -3.12027 -0.00003 -0.00373 -0.00171 -0.00409 -3.12436 D32 0.00594 -0.00007 -0.00173 0.00026 -0.00101 0.00493 D33 -2.07791 -0.00009 -0.06043 0.00723 -0.05070 -2.12861 D34 0.83331 0.00026 -0.03272 0.01090 -0.01574 0.81757 D35 -2.29353 0.00029 -0.03475 0.00901 -0.01881 -2.31234 D36 -2.14018 0.00014 0.10379 -0.00574 0.09301 -2.04717 D37 2.22750 -0.00049 0.04400 -0.01005 0.04065 2.26815 D38 -2.14018 0.00014 0.10379 -0.00574 0.09301 -2.04717 D39 2.22750 -0.00049 0.04400 -0.01005 0.04065 2.26815 D40 0.83331 0.00026 -0.03272 0.01090 -0.01574 0.81757 D41 -2.29353 0.00029 -0.03475 0.00901 -0.01881 -2.31234 Item Value Threshold Converged? Maximum Force 0.001671 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.194136 0.001800 NO RMS Displacement 0.053053 0.001200 NO Predicted change in Energy=-1.236343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515638 -1.372265 0.107578 2 1 0 -1.147184 -0.772253 -0.721286 3 1 0 -2.598145 -1.287608 0.082482 4 6 0 -0.986398 -0.750056 1.415680 5 1 0 -1.061938 0.331193 1.326333 6 1 0 0.072445 -0.970543 1.514960 7 6 0 -1.697723 -1.145825 2.694078 8 1 0 -1.338756 -0.634393 3.571432 9 6 0 -1.123714 -2.809798 -0.169570 10 1 0 -1.457816 -3.178512 -1.124869 11 6 0 -0.423379 -3.608477 0.605699 12 1 0 -0.072115 -3.313749 1.574268 13 1 0 -0.178931 -4.608899 0.302098 14 6 0 -2.686563 -2.003102 2.823202 15 1 0 -3.138726 -2.194922 3.777941 16 1 0 -3.083211 -2.558329 1.996903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087561 0.000000 3 H 1.086102 1.736928 0.000000 4 C 1.542196 2.143122 2.159655 0.000000 5 H 2.143122 2.327575 2.554919 1.087561 0.000000 6 H 2.159655 2.554919 3.047059 1.086102 1.736928 7 C 2.602770 3.479564 2.766097 1.515559 2.111050 8 H 3.545987 4.299202 3.766367 2.187419 2.459564 9 C 1.515559 2.111050 2.134136 2.602770 3.479564 10 H 2.187419 2.459564 2.516657 3.545987 4.299202 11 C 2.538070 3.213868 3.223321 3.023844 4.055622 12 H 2.829186 3.589504 3.565318 2.726460 3.785078 13 H 3.507197 4.087136 4.114827 4.096674 5.121842 14 C 3.023844 4.055622 2.833954 2.538070 3.213868 15 H 4.096674 5.121842 3.843418 3.507197 4.087136 16 H 2.726460 3.785078 2.348410 2.829186 3.589504 6 7 8 9 10 6 H 0.000000 7 C 2.134136 0.000000 8 H 2.516657 1.077112 0.000000 9 C 2.766097 3.361364 4.332866 0.000000 10 H 3.766367 4.332866 5.342468 1.077112 0.000000 11 C 2.833954 3.471302 4.298682 1.315066 2.061503 12 H 2.348410 2.931974 3.573793 2.097807 3.037070 13 H 3.843418 4.474504 5.275457 2.086109 2.391190 14 C 3.223321 1.315066 2.061503 3.471302 4.298682 15 H 4.114827 2.086109 2.391190 4.474504 5.275457 16 H 3.565318 2.097807 3.037070 2.931974 3.573793 11 12 13 14 15 11 C 0.000000 12 H 1.071623 0.000000 13 H 1.073673 1.818582 0.000000 14 C 3.551978 3.180089 4.408443 0.000000 15 H 4.408443 3.938534 5.164219 1.073673 0.000000 16 H 3.180089 3.133046 3.938534 1.071623 1.818582 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527532 -0.562407 1.015138 2 1 0 0.491412 -1.054948 1.984100 3 1 0 1.518422 -0.124653 0.936855 4 6 0 -0.527532 0.562407 1.015138 5 1 0 -0.491412 1.054948 1.984100 6 1 0 -1.518422 0.124653 0.936855 7 6 0 -0.375376 1.638226 -0.041450 8 1 0 -1.092677 2.437529 0.040802 9 6 0 0.375376 -1.638226 -0.041450 10 1 0 1.092677 -2.437529 0.040802 11 6 0 -0.527532 -1.695832 -0.995828 12 1 0 -1.261145 -0.929250 -1.145962 13 1 0 -0.562507 -2.520094 -1.682954 14 6 0 0.527532 1.695832 -0.995828 15 1 0 0.562507 2.520094 -1.682954 16 1 0 1.261145 0.929250 -1.145962 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3348127 2.5532095 2.1371024 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2794610434 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.687653102 A.U. after 12 cycles Convg = 0.2640D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027774 0.000033943 0.000994273 2 1 -0.000027993 -0.000000805 0.000073056 3 1 -0.000301141 0.000109316 -0.000220879 4 6 -0.000160014 -0.000792975 -0.000579731 5 1 0.000016039 -0.000067809 -0.000035582 6 1 0.000347687 0.000157851 0.000074967 7 6 0.000568649 0.000334942 -0.000215632 8 1 0.000317416 0.000162125 -0.000138915 9 6 -0.000423940 0.000495659 -0.000237997 10 1 -0.000240497 0.000279373 -0.000102208 11 6 0.001035420 -0.000583826 0.001116066 12 1 -0.000103504 0.000639835 0.000434771 13 1 -0.000504653 0.000039812 -0.000373494 14 6 -0.001301079 -0.000941005 -0.000283287 15 1 0.000545532 0.000194824 0.000245348 16 1 0.000204304 -0.000061262 -0.000750756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301079 RMS 0.000476089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001001119 RMS 0.000287750 Search for a local minimum. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 DE= -9.00D-05 DEPred=-1.24D-04 R= 7.28D-01 SS= 1.41D+00 RLast= 5.97D-01 DXNew= 5.0454D+00 1.7920D+00 Trust test= 7.28D-01 RLast= 5.97D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00094 0.00393 0.00952 0.01143 0.01625 Eigenvalues --- 0.01892 0.02625 0.03324 0.03676 0.04026 Eigenvalues --- 0.04629 0.05074 0.05441 0.05478 0.08105 Eigenvalues --- 0.09653 0.09898 0.10633 0.11294 0.12584 Eigenvalues --- 0.13114 0.14970 0.15996 0.16492 0.20635 Eigenvalues --- 0.20664 0.27045 0.27393 0.29402 0.35111 Eigenvalues --- 0.35351 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37247 0.37340 0.37380 0.37633 0.48804 Eigenvalues --- 0.51127 0.699091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.98874460D-05. DIIS coeffs: 1.12020 0.25687 -0.48100 -0.00659 0.11052 Iteration 1 RMS(Cart)= 0.02104717 RMS(Int)= 0.00028109 Iteration 2 RMS(Cart)= 0.00031597 RMS(Int)= 0.00013095 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013095 ClnCor: largest displacement from symmetrization is 1.22D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05519 -0.00007 0.00038 -0.00022 0.00016 2.05535 R2 2.05244 0.00031 0.00037 0.00026 0.00063 2.05306 R3 2.91433 -0.00100 -0.00549 0.00037 -0.00496 2.90937 R4 2.86399 -0.00040 -0.00077 -0.00097 -0.00172 2.86227 R5 2.05519 -0.00007 0.00038 -0.00022 0.00016 2.05535 R6 2.05244 0.00031 0.00037 0.00026 0.00063 2.05306 R7 2.86399 -0.00040 -0.00077 -0.00097 -0.00172 2.86227 R8 2.03545 0.00007 0.00010 0.00006 0.00015 2.03560 R9 2.48512 0.00091 0.00180 -0.00043 0.00124 2.48636 R10 2.03545 0.00007 0.00010 0.00006 0.00015 2.03560 R11 2.48512 0.00091 0.00180 -0.00043 0.00124 2.48636 R12 2.02507 0.00021 0.00069 0.00005 0.00063 2.02571 R13 2.02895 -0.00005 0.00016 -0.00035 -0.00020 2.02875 R14 6.00950 -0.00048 0.02448 -0.02173 0.00268 6.01218 R15 6.00950 -0.00048 0.02448 -0.02173 0.00268 6.01218 R16 5.92060 0.00022 0.08898 -0.02634 0.06285 5.98345 R17 2.02895 -0.00005 0.00016 -0.00035 -0.00020 2.02875 R18 2.02507 0.00021 0.00069 0.00005 0.00063 2.02571 A1 1.85152 -0.00009 -0.00259 0.00162 -0.00093 1.85059 A2 1.88346 -0.00004 0.00174 0.00024 0.00177 1.88523 A3 1.87163 -0.00003 0.00262 -0.00105 0.00151 1.87315 A4 1.90730 0.00020 0.00198 0.00043 0.00239 1.90969 A5 1.90440 0.00015 0.00185 -0.00136 0.00029 1.90469 A6 2.03650 -0.00019 -0.00546 0.00028 -0.00476 2.03174 A7 1.88346 -0.00004 0.00174 0.00024 0.00177 1.88523 A8 1.90730 0.00020 0.00198 0.00043 0.00239 1.90969 A9 2.03650 -0.00019 -0.00546 0.00028 -0.00476 2.03174 A10 1.85152 -0.00009 -0.00259 0.00162 -0.00093 1.85059 A11 1.87163 -0.00003 0.00262 -0.00105 0.00151 1.87315 A12 1.90440 0.00015 0.00185 -0.00136 0.00029 1.90469 A13 1.98960 -0.00034 -0.00058 0.00060 0.00000 1.98960 A14 2.22179 -0.00007 -0.00087 -0.00185 -0.00266 2.21913 A15 2.07162 0.00041 0.00143 0.00127 0.00267 2.07429 A16 1.98960 -0.00034 -0.00058 0.00060 0.00000 1.98960 A17 2.22179 -0.00007 -0.00087 -0.00185 -0.00266 2.21913 A18 2.07162 0.00041 0.00143 0.00127 0.00267 2.07429 A19 2.14166 -0.00027 -0.00107 -0.00018 -0.00134 2.14032 A20 2.11817 -0.00026 -0.00389 0.00003 -0.00393 2.11423 A21 1.17225 -0.00046 -0.02365 0.00310 -0.02062 1.15164 A22 2.02329 0.00053 0.00489 0.00013 0.00521 2.02851 A23 2.24187 -0.00018 -0.01601 -0.00216 -0.01805 2.22382 A24 1.77097 -0.00027 -0.02845 0.00286 -0.02582 1.74514 A25 1.17225 -0.00046 -0.02365 0.00310 -0.02062 1.15164 A26 2.11817 -0.00026 -0.00389 0.00003 -0.00393 2.11423 A27 2.14166 -0.00027 -0.00107 -0.00018 -0.00134 2.14032 A28 2.24187 -0.00018 -0.01601 -0.00216 -0.01805 2.22382 A29 2.02329 0.00053 0.00489 0.00013 0.00521 2.02851 A30 1.77097 -0.00027 -0.02845 0.00286 -0.02582 1.74514 D1 0.71745 0.00004 0.02444 0.00230 0.02674 0.74419 D2 -1.28851 0.00006 0.02555 0.00004 0.02564 -1.26287 D3 2.82459 -0.00016 0.02556 0.00131 0.02688 2.85147 D4 -1.28851 0.00006 0.02555 0.00004 0.02564 -1.26287 D5 2.98872 0.00009 0.02665 -0.00223 0.02454 3.01327 D6 0.81864 -0.00014 0.02667 -0.00096 0.02578 0.84441 D7 2.82459 -0.00016 0.02556 0.00131 0.02688 2.85147 D8 0.81864 -0.00014 0.02667 -0.00096 0.02578 0.84441 D9 -1.35145 -0.00036 0.02669 0.00031 0.02701 -1.32444 D10 -0.95709 -0.00003 -0.03255 0.00159 -0.03085 -0.98794 D11 2.16346 -0.00008 -0.03278 0.00273 -0.02992 2.13354 D12 1.04113 -0.00007 -0.03330 0.00225 -0.03100 1.01013 D13 -2.12150 -0.00013 -0.03353 0.00339 -0.03008 -2.15158 D14 -3.07049 0.00017 -0.03325 0.00190 -0.03115 -3.10164 D15 0.05006 0.00012 -0.03348 0.00303 -0.03023 0.01983 D16 -3.07049 0.00017 -0.03325 0.00190 -0.03115 -3.10164 D17 0.05006 0.00012 -0.03348 0.00303 -0.03023 0.01983 D18 -0.95709 -0.00003 -0.03255 0.00159 -0.03085 -0.98794 D19 2.16346 -0.00008 -0.03278 0.00273 -0.02992 2.13354 D20 1.04113 -0.00007 -0.03330 0.00225 -0.03100 1.01013 D21 -2.12150 -0.00013 -0.03353 0.00339 -0.03008 -2.15158 D22 1.03489 0.00035 0.02622 -0.00158 0.02476 1.05966 D23 -3.11475 -0.00004 -0.00240 -0.00272 -0.00516 -3.11991 D24 0.03914 0.00009 0.00014 -0.00057 -0.00028 0.03886 D25 -2.12861 0.00028 0.02595 -0.00041 0.02570 -2.10292 D26 0.00493 -0.00011 -0.00267 -0.00155 -0.00423 0.00070 D27 -3.12436 0.00003 -0.00013 0.00060 0.00065 -3.12371 D28 0.03914 0.00009 0.00014 -0.00057 -0.00028 0.03886 D29 -3.11475 -0.00004 -0.00240 -0.00272 -0.00516 -3.11991 D30 1.03489 0.00035 0.02622 -0.00158 0.02476 1.05966 D31 -3.12436 0.00003 -0.00013 0.00060 0.00065 -3.12371 D32 0.00493 -0.00011 -0.00267 -0.00155 -0.00423 0.00070 D33 -2.12861 0.00028 0.02595 -0.00041 0.02570 -2.10292 D34 0.81757 0.00006 0.01620 0.00124 0.01734 0.83491 D35 -2.31234 0.00019 0.01871 0.00329 0.02205 -2.29029 D36 -2.04717 -0.00035 -0.03900 0.00031 -0.03861 -2.08578 D37 2.26815 0.00028 -0.02026 -0.00211 -0.02257 2.24558 D38 -2.04717 -0.00035 -0.03900 0.00031 -0.03861 -2.08578 D39 2.26815 0.00028 -0.02026 -0.00211 -0.02257 2.24558 D40 0.81757 0.00006 0.01620 0.00124 0.01734 0.83491 D41 -2.31234 0.00019 0.01871 0.00329 0.02205 -2.29029 Item Value Threshold Converged? Maximum Force 0.001001 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.075103 0.001800 NO RMS Displacement 0.021206 0.001200 NO Predicted change in Energy=-4.720615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514548 -1.368211 0.106756 2 1 0 -1.135729 -0.777354 -0.724122 3 1 0 -2.596345 -1.273591 0.073572 4 6 0 -0.986257 -0.747046 1.412645 5 1 0 -1.073802 0.333951 1.330448 6 1 0 0.075679 -0.955663 1.508087 7 6 0 -1.690040 -1.160816 2.688433 8 1 0 -1.315025 -0.674136 3.573224 9 6 0 -1.134169 -2.810718 -0.155236 10 1 0 -1.491143 -3.193844 -1.096581 11 6 0 -0.419280 -3.597296 0.620237 12 1 0 -0.047349 -3.284256 1.575626 13 1 0 -0.189757 -4.604698 0.328675 14 6 0 -2.689625 -2.008328 2.805411 15 1 0 -3.131100 -2.217488 3.761392 16 1 0 -3.099305 -2.538048 1.968360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087647 0.000000 3 H 1.086434 1.736654 0.000000 4 C 1.539571 2.142203 2.159339 0.000000 5 H 2.142203 2.336683 2.545990 1.087647 0.000000 6 H 2.159339 2.545990 3.049365 1.086434 1.736654 7 C 2.595933 3.478482 2.769766 1.514646 2.111446 8 H 3.540896 4.302323 3.774743 2.186666 2.470723 9 C 1.514646 2.111446 2.133793 2.595933 3.478482 10 H 2.186666 2.470723 2.505615 3.540896 4.302323 11 C 2.536157 3.205101 3.230799 3.012191 4.048147 12 H 2.825151 3.571830 3.577194 2.710266 3.768970 13 H 3.504164 4.080663 4.117404 4.085447 5.116183 14 C 3.012191 4.048147 2.830457 2.536157 3.205101 15 H 4.085447 5.116183 3.844076 3.504164 4.080663 16 H 2.710266 3.768970 2.332819 2.825151 3.571830 6 7 8 9 10 6 H 0.000000 7 C 2.133793 0.000000 8 H 2.505615 1.077194 0.000000 9 C 2.769766 3.334310 4.301058 0.000000 10 H 3.774743 4.301058 5.309145 1.077194 0.000000 11 C 2.830457 3.439288 4.250571 1.315724 2.063765 12 H 2.332819 2.906161 3.522800 2.097927 3.038652 13 H 3.844076 4.436173 5.219448 2.084334 2.390705 14 C 3.230799 1.315724 2.063765 3.439288 4.250571 15 H 4.117404 2.084334 2.390705 4.436173 5.219448 16 H 3.577194 2.097927 3.038652 2.906161 3.522800 11 12 13 14 15 11 C 0.000000 12 H 1.071959 0.000000 13 H 1.073568 1.821739 0.000000 14 C 3.529061 3.181506 4.373179 0.000000 15 H 4.373179 3.927478 5.112124 1.073568 0.000000 16 H 3.181506 3.166307 3.927478 1.071959 1.821739 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.529437 -0.558809 1.019571 2 1 0 0.487811 -1.061632 1.983112 3 1 0 1.520130 -0.117732 0.953872 4 6 0 -0.529437 0.558809 1.019571 5 1 0 -0.487811 1.061632 1.983112 6 1 0 -1.520130 0.117732 0.953872 7 6 0 -0.387287 1.621547 -0.050258 8 1 0 -1.124608 2.404582 0.009424 9 6 0 0.387287 -1.621547 -0.050258 10 1 0 1.124608 -2.404582 0.009424 11 6 0 -0.529437 -1.683231 -0.992034 12 1 0 -1.281479 -0.929617 -1.116913 13 1 0 -0.551185 -2.495926 -1.693176 14 6 0 0.529437 1.683231 -0.992034 15 1 0 0.551185 2.495926 -1.693176 16 1 0 1.281479 0.929617 -1.116913 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3029654 2.5848594 2.1636473 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6905441929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.687712007 A.U. after 10 cycles Convg = 0.7632D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078110 0.000079177 0.000095708 2 1 -0.000010281 0.000054028 0.000018004 3 1 -0.000012747 0.000084067 -0.000006334 4 6 -0.000067485 -0.000018189 -0.000129017 5 1 0.000021402 0.000009804 -0.000052865 6 1 0.000035119 0.000044344 -0.000063798 7 6 0.000062726 -0.000060144 0.000040384 8 1 0.000024487 -0.000005228 -0.000040790 9 6 -0.000081417 -0.000047141 0.000018210 10 1 -0.000018897 0.000037315 0.000023266 11 6 0.000052200 -0.000129875 0.000042177 12 1 -0.000118961 0.000057126 0.000037308 13 1 0.000058065 0.000002822 0.000006259 14 6 -0.000089917 -0.000086612 0.000076057 15 1 -0.000055568 0.000011509 -0.000014086 16 1 0.000123164 -0.000033003 -0.000050482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129875 RMS 0.000060284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204151 RMS 0.000045293 Search for a local minimum. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 DE= -5.89D-05 DEPred=-4.72D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 1.80D-01 DXNew= 5.0454D+00 5.4134D-01 Trust test= 1.25D+00 RLast= 1.80D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00089 0.00317 0.00973 0.01202 0.01632 Eigenvalues --- 0.01905 0.02584 0.03345 0.03653 0.04099 Eigenvalues --- 0.04735 0.05072 0.05474 0.05475 0.08029 Eigenvalues --- 0.09772 0.09882 0.10531 0.11144 0.12554 Eigenvalues --- 0.13017 0.14882 0.15997 0.16449 0.20302 Eigenvalues --- 0.20793 0.26939 0.27356 0.29135 0.34996 Eigenvalues --- 0.35482 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37306 0.37356 0.37623 0.48650 Eigenvalues --- 0.51172 0.691761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.05627494D-07. DIIS coeffs: 0.99744 0.12487 -0.07607 -0.11021 0.06397 Iteration 1 RMS(Cart)= 0.00274840 RMS(Int)= 0.00008521 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00008519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008519 ClnCor: largest displacement from symmetrization is 8.62D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05535 0.00001 0.00001 -0.00004 -0.00003 2.05532 R2 2.05306 0.00002 0.00003 0.00006 0.00009 2.05315 R3 2.90937 -0.00020 -0.00015 -0.00047 -0.00066 2.90871 R4 2.86227 0.00011 0.00036 0.00009 0.00043 2.86269 R5 2.05535 0.00001 0.00001 -0.00004 -0.00003 2.05532 R6 2.05306 0.00002 0.00003 0.00006 0.00009 2.05315 R7 2.86227 0.00011 0.00036 0.00009 0.00043 2.86269 R8 2.03560 -0.00003 -0.00007 -0.00001 -0.00008 2.03552 R9 2.48636 0.00014 0.00009 0.00013 0.00022 2.48658 R10 2.03560 -0.00003 -0.00007 -0.00001 -0.00008 2.03552 R11 2.48636 0.00014 0.00009 0.00013 0.00022 2.48658 R12 2.02571 0.00000 0.00006 -0.00027 -0.00020 2.02551 R13 2.02875 0.00001 -0.00003 0.00002 -0.00002 2.02873 R14 6.01218 -0.00004 -0.00360 -0.01346 -0.01700 5.99517 R15 6.01218 -0.00004 -0.00360 -0.01346 -0.01700 5.99517 R16 5.98345 -0.00005 -0.00075 -0.01927 -0.02011 5.96334 R17 2.02875 0.00001 -0.00003 0.00002 -0.00002 2.02873 R18 2.02571 0.00000 0.00006 -0.00027 -0.00020 2.02551 A1 1.85059 -0.00002 -0.00051 0.00018 -0.00035 1.85025 A2 1.88523 -0.00004 0.00015 -0.00049 -0.00031 1.88492 A3 1.87315 0.00006 0.00056 -0.00019 0.00044 1.87358 A4 1.90969 -0.00001 0.00010 -0.00022 -0.00008 1.90961 A5 1.90469 0.00005 -0.00045 0.00088 0.00044 1.90512 A6 2.03174 -0.00003 0.00010 -0.00015 -0.00016 2.03158 A7 1.88523 -0.00004 0.00015 -0.00049 -0.00031 1.88492 A8 1.90969 -0.00001 0.00010 -0.00022 -0.00008 1.90961 A9 2.03174 -0.00003 0.00010 -0.00015 -0.00016 2.03158 A10 1.85059 -0.00002 -0.00051 0.00018 -0.00035 1.85025 A11 1.87315 0.00006 0.00056 -0.00019 0.00044 1.87358 A12 1.90469 0.00005 -0.00045 0.00088 0.00044 1.90512 A13 1.98960 -0.00005 0.00006 -0.00023 -0.00013 1.98947 A14 2.21913 0.00002 -0.00009 -0.00012 -0.00027 2.21886 A15 2.07429 0.00003 0.00002 0.00034 0.00039 2.07468 A16 1.98960 -0.00005 0.00006 -0.00023 -0.00013 1.98947 A17 2.21913 0.00002 -0.00009 -0.00012 -0.00027 2.21886 A18 2.07429 0.00003 0.00002 0.00034 0.00039 2.07468 A19 2.14032 -0.00006 -0.00076 0.00004 -0.00074 2.13959 A20 2.11423 0.00004 0.00008 0.00040 0.00032 2.11455 A21 1.15164 -0.00003 -0.00080 0.00272 0.00191 1.15355 A22 2.02851 0.00001 0.00067 -0.00045 0.00040 2.02891 A23 2.22382 0.00001 -0.00143 0.00008 -0.00148 2.22234 A24 1.74514 0.00001 -0.00076 0.00293 0.00200 1.74715 A25 1.15164 -0.00003 -0.00080 0.00272 0.00191 1.15355 A26 2.11423 0.00004 0.00008 0.00040 0.00032 2.11455 A27 2.14032 -0.00006 -0.00076 0.00004 -0.00074 2.13959 A28 2.22382 0.00001 -0.00143 0.00008 -0.00148 2.22234 A29 2.02851 0.00001 0.00067 -0.00045 0.00040 2.02891 A30 1.74514 0.00001 -0.00076 0.00293 0.00200 1.74715 D1 0.74419 -0.00003 0.00149 0.00099 0.00249 0.74668 D2 -1.26287 0.00002 0.00196 0.00116 0.00311 -1.25976 D3 2.85147 -0.00001 0.00240 0.00027 0.00271 2.85418 D4 -1.26287 0.00002 0.00196 0.00116 0.00311 -1.25976 D5 3.01327 0.00007 0.00243 0.00132 0.00373 3.01699 D6 0.84441 0.00004 0.00287 0.00043 0.00333 0.84775 D7 2.85147 -0.00001 0.00240 0.00027 0.00271 2.85418 D8 0.84441 0.00004 0.00287 0.00043 0.00333 0.84775 D9 -1.32444 0.00001 0.00331 -0.00045 0.00294 -1.32150 D10 -0.98794 0.00000 -0.00182 0.00253 0.00070 -0.98724 D11 2.13354 -0.00002 -0.00165 0.00210 0.00046 2.13399 D12 1.01013 0.00003 -0.00235 0.00308 0.00074 1.01087 D13 -2.15158 0.00001 -0.00218 0.00265 0.00050 -2.15108 D14 -3.10164 0.00003 -0.00250 0.00340 0.00087 -3.10077 D15 0.01983 0.00001 -0.00234 0.00297 0.00063 0.02046 D16 -3.10164 0.00003 -0.00250 0.00340 0.00087 -3.10077 D17 0.01983 0.00001 -0.00234 0.00297 0.00063 0.02046 D18 -0.98794 0.00000 -0.00182 0.00253 0.00070 -0.98724 D19 2.13354 -0.00002 -0.00165 0.00210 0.00046 2.13399 D20 1.01013 0.00003 -0.00235 0.00308 0.00074 1.01087 D21 -2.15158 0.00001 -0.00218 0.00265 0.00050 -2.15108 D22 1.05966 0.00005 0.00175 -0.00120 0.00049 1.06015 D23 -3.11991 0.00005 -0.00046 0.00002 -0.00047 -3.12038 D24 0.03886 0.00004 -0.00001 0.00093 0.00088 0.03975 D25 -2.10292 0.00003 0.00191 -0.00166 0.00023 -2.10269 D26 0.00070 0.00003 -0.00030 -0.00044 -0.00073 -0.00003 D27 -3.12371 0.00003 0.00015 0.00048 0.00062 -3.12309 D28 0.03886 0.00004 -0.00001 0.00093 0.00088 0.03975 D29 -3.11991 0.00005 -0.00046 0.00002 -0.00047 -3.12038 D30 1.05966 0.00005 0.00175 -0.00120 0.00049 1.06015 D31 -3.12371 0.00003 0.00015 0.00048 0.00062 -3.12309 D32 0.00070 0.00003 -0.00030 -0.00044 -0.00073 -0.00003 D33 -2.10292 0.00003 0.00191 -0.00166 0.00023 -2.10269 D34 0.83491 0.00000 0.00210 -0.00086 0.00108 0.83598 D35 -2.29029 0.00000 0.00254 0.00000 0.00237 -2.28793 D36 -2.08578 0.00000 -0.00292 0.00335 0.00061 -2.08517 D37 2.24558 -0.00003 -0.00210 0.00110 -0.00128 2.24430 D38 -2.08578 0.00000 -0.00292 0.00335 0.00061 -2.08517 D39 2.24558 -0.00003 -0.00210 0.00110 -0.00128 2.24430 D40 0.83491 0.00000 0.00210 -0.00086 0.00108 0.83598 D41 -2.29029 0.00000 0.00254 0.00000 0.00237 -2.28793 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.009361 0.001800 NO RMS Displacement 0.002748 0.001200 NO Predicted change in Energy=-1.618266D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514172 -1.367019 0.106243 2 1 0 -1.134086 -0.776716 -0.724430 3 1 0 -2.595841 -1.270747 0.072109 4 6 0 -0.986230 -0.745924 1.411894 5 1 0 -1.075158 0.334957 1.329858 6 1 0 0.076154 -0.952892 1.506484 7 6 0 -1.689143 -1.161441 2.687863 8 1 0 -1.314979 -0.674089 3.572594 9 6 0 -1.135108 -2.810329 -0.154536 10 1 0 -1.491084 -3.193290 -1.096279 11 6 0 -0.422136 -3.597183 0.622620 12 1 0 -0.052303 -3.283435 1.578474 13 1 0 -0.193463 -4.605218 0.332613 14 6 0 -2.687210 -2.010980 2.804415 15 1 0 -3.128263 -2.221960 3.760181 16 1 0 -3.094770 -2.541273 1.966826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087631 0.000000 3 H 1.086482 1.736453 0.000000 4 C 1.539222 2.141656 2.159007 0.000000 5 H 2.141656 2.336534 2.544150 1.087631 0.000000 6 H 2.159007 2.544150 3.049266 1.086482 1.736453 7 C 2.595696 3.478484 2.770599 1.514873 2.111957 8 H 3.540539 4.302054 3.774917 2.186746 2.470942 9 C 1.514873 2.111957 2.134344 2.595696 3.478484 10 H 2.186746 2.470942 2.506350 3.540539 4.302054 11 C 2.536300 3.205690 3.231154 3.011782 4.048252 12 H 2.824389 3.571731 3.576259 2.709046 3.768396 13 H 3.504489 4.081610 4.118006 4.085031 5.116367 14 C 3.011782 4.048252 2.832275 2.536300 3.205690 15 H 4.085031 5.116367 3.845797 3.504489 4.081610 16 H 2.709046 3.768396 2.335191 2.824389 3.571731 6 7 8 9 10 6 H 0.000000 7 C 2.134344 0.000000 8 H 2.506350 1.077153 0.000000 9 C 2.770599 3.332420 4.299695 0.000000 10 H 3.774917 4.299695 5.308084 1.077153 0.000000 11 C 2.832275 3.435604 4.247822 1.315841 2.064072 12 H 2.335191 2.900491 3.518458 2.097527 3.038507 13 H 3.845797 4.432140 5.216229 2.084618 2.391462 14 C 3.231154 1.315841 2.064072 3.435604 4.247822 15 H 4.118006 2.084618 2.391462 4.432140 5.216229 16 H 3.576259 2.097527 3.038507 2.900491 3.518458 11 12 13 14 15 11 C 0.000000 12 H 1.071854 0.000000 13 H 1.073560 1.821869 0.000000 14 C 3.522333 3.172508 4.365621 0.000000 15 H 4.365621 3.917666 5.103057 1.073560 0.000000 16 H 3.172508 3.155666 3.917666 1.071854 1.821869 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.528878 -0.559097 1.020963 2 1 0 0.485739 -1.062499 1.984118 3 1 0 1.520012 -0.118614 0.957165 4 6 0 -0.528878 0.559097 1.020963 5 1 0 -0.485739 1.062499 1.984118 6 1 0 -1.520012 0.118614 0.957165 7 6 0 -0.386814 1.620688 -0.050336 8 1 0 -1.122892 2.404798 0.009827 9 6 0 0.386814 -1.620688 -0.050336 10 1 0 1.122892 -2.404798 0.009827 11 6 0 -0.528878 -1.679879 -0.993439 12 1 0 -1.278780 -0.924272 -1.118241 13 1 0 -0.550958 -2.491334 -1.695995 14 6 0 0.528878 1.679879 -0.993439 15 1 0 0.550958 2.491334 -1.695995 16 1 0 1.278780 0.924272 -1.118241 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2965646 2.5908707 2.1655591 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7303379069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.687714326 A.U. after 8 cycles Convg = 0.6708D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042230 -0.000031353 -0.000002477 2 1 0.000022058 -0.000002705 -0.000029662 3 1 -0.000001221 0.000003540 0.000011314 4 6 -0.000048168 -0.000002732 0.000021092 5 1 -0.000017511 0.000028804 0.000015408 6 1 0.000000473 -0.000007832 -0.000008970 7 6 0.000015641 -0.000012897 -0.000018614 8 1 0.000013138 -0.000014877 0.000001916 9 6 -0.000015643 0.000012888 0.000018618 10 1 -0.000016714 -0.000005647 0.000009293 11 6 -0.000142570 -0.000012207 -0.000063089 12 1 -0.000028548 0.000028341 0.000085919 13 1 0.000082864 0.000022133 -0.000020827 14 6 0.000141891 0.000008308 0.000065219 15 1 -0.000070290 0.000050038 -0.000018589 16 1 0.000022370 -0.000063802 -0.000066553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142570 RMS 0.000044106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077193 RMS 0.000020124 Search for a local minimum. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 DE= -2.32D-06 DEPred=-1.62D-06 R= 1.43D+00 SS= 1.41D+00 RLast= 3.35D-02 DXNew= 5.0454D+00 1.0036D-01 Trust test= 1.43D+00 RLast= 3.35D-02 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00065 0.00252 0.00973 0.01207 0.01632 Eigenvalues --- 0.01968 0.02382 0.03345 0.03523 0.04101 Eigenvalues --- 0.04747 0.05074 0.05476 0.05671 0.07643 Eigenvalues --- 0.09775 0.09882 0.10658 0.11138 0.12554 Eigenvalues --- 0.12961 0.14888 0.15997 0.16411 0.20787 Eigenvalues --- 0.21097 0.26937 0.27965 0.30505 0.35465 Eigenvalues --- 0.36081 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37241 0.37356 0.37483 0.37727 0.48640 Eigenvalues --- 0.51171 0.701891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.55887359D-07. DIIS coeffs: 1.66353 -0.63326 -0.03311 -0.02929 0.03214 Iteration 1 RMS(Cart)= 0.00398008 RMS(Int)= 0.00001908 Iteration 2 RMS(Cart)= 0.00001134 RMS(Int)= 0.00001718 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001718 ClnCor: largest displacement from symmetrization is 1.51D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05532 0.00003 -0.00007 0.00007 0.00000 2.05532 R2 2.05315 0.00000 0.00005 0.00001 0.00006 2.05322 R3 2.90871 0.00001 -0.00002 0.00014 0.00010 2.90881 R4 2.86269 -0.00003 0.00043 -0.00036 0.00007 2.86277 R5 2.05532 0.00003 -0.00007 0.00007 0.00000 2.05532 R6 2.05315 0.00000 0.00005 0.00001 0.00006 2.05322 R7 2.86269 -0.00003 0.00043 -0.00036 0.00007 2.86277 R8 2.03552 0.00000 -0.00008 0.00004 -0.00004 2.03548 R9 2.48658 -0.00002 0.00010 -0.00011 0.00000 2.48658 R10 2.03552 0.00000 -0.00008 0.00004 -0.00004 2.03548 R11 2.48658 -0.00002 0.00010 -0.00011 0.00000 2.48658 R12 2.02551 0.00008 -0.00017 0.00025 0.00010 2.02561 R13 2.02873 0.00000 -0.00004 0.00004 0.00000 2.02873 R14 5.99517 -0.00003 -0.01517 -0.00948 -0.02466 5.97051 R15 5.99517 -0.00003 -0.01517 -0.00948 -0.02466 5.97051 R16 5.96334 -0.00002 -0.02343 -0.01269 -0.03612 5.92723 R17 2.02873 0.00000 -0.00004 0.00004 0.00000 2.02873 R18 2.02551 0.00008 -0.00017 0.00025 0.00010 2.02561 A1 1.85025 0.00001 -0.00013 0.00019 0.00006 1.85031 A2 1.88492 0.00001 -0.00031 0.00020 -0.00010 1.88482 A3 1.87358 -0.00002 0.00020 -0.00037 -0.00017 1.87341 A4 1.90961 -0.00002 -0.00011 0.00000 -0.00011 1.90950 A5 1.90512 0.00000 0.00009 0.00002 0.00012 1.90524 A6 2.03158 0.00002 0.00023 -0.00002 0.00019 2.03177 A7 1.88492 0.00001 -0.00031 0.00020 -0.00010 1.88482 A8 1.90961 -0.00002 -0.00011 0.00000 -0.00011 1.90950 A9 2.03158 0.00002 0.00023 -0.00002 0.00019 2.03177 A10 1.85025 0.00001 -0.00013 0.00019 0.00006 1.85031 A11 1.87358 -0.00002 0.00020 -0.00037 -0.00017 1.87341 A12 1.90512 0.00000 0.00009 0.00002 0.00012 1.90524 A13 1.98947 0.00000 -0.00001 0.00003 0.00000 1.98947 A14 2.21886 -0.00001 -0.00028 -0.00003 -0.00029 2.21858 A15 2.07468 0.00001 0.00030 0.00001 0.00029 2.07497 A16 1.98947 0.00000 -0.00001 0.00003 0.00000 1.98947 A17 2.21886 -0.00001 -0.00028 -0.00003 -0.00029 2.21858 A18 2.07468 0.00001 0.00030 0.00001 0.00029 2.07497 A19 2.13959 0.00000 -0.00074 0.00021 -0.00051 2.13908 A20 2.11455 0.00002 0.00053 -0.00013 0.00042 2.11498 A21 1.15355 0.00000 0.00340 0.00194 0.00535 1.15890 A22 2.02891 -0.00001 0.00019 -0.00008 0.00008 2.02898 A23 2.22234 0.00004 0.00016 0.00041 0.00057 2.22292 A24 1.74715 0.00000 0.00419 0.00166 0.00589 1.75304 A25 1.15355 0.00000 0.00340 0.00194 0.00535 1.15890 A26 2.11455 0.00002 0.00053 -0.00013 0.00042 2.11498 A27 2.13959 0.00000 -0.00074 0.00021 -0.00051 2.13908 A28 2.22234 0.00004 0.00016 0.00041 0.00057 2.22292 A29 2.02891 -0.00001 0.00019 -0.00008 0.00008 2.02898 A30 1.74715 0.00000 0.00419 0.00166 0.00589 1.75304 D1 0.74668 0.00001 -0.00109 0.00071 -0.00038 0.74630 D2 -1.25976 0.00001 -0.00071 0.00037 -0.00034 -1.26010 D3 2.85418 0.00001 -0.00092 0.00037 -0.00055 2.85363 D4 -1.25976 0.00001 -0.00071 0.00037 -0.00034 -1.26010 D5 3.01699 0.00000 -0.00034 0.00004 -0.00030 3.01669 D6 0.84775 0.00000 -0.00054 0.00003 -0.00051 0.84723 D7 2.85418 0.00001 -0.00092 0.00037 -0.00055 2.85363 D8 0.84775 0.00000 -0.00054 0.00003 -0.00051 0.84723 D9 -1.32150 0.00000 -0.00075 0.00003 -0.00072 -1.32223 D10 -0.98724 0.00001 0.00356 0.00164 0.00520 -0.98204 D11 2.13399 0.00000 0.00367 0.00186 0.00552 2.13952 D12 1.01087 0.00001 0.00357 0.00168 0.00524 1.01612 D13 -2.15108 0.00000 0.00367 0.00190 0.00556 -2.14552 D14 -3.10077 -0.00001 0.00367 0.00168 0.00533 -3.09543 D15 0.02046 -0.00001 0.00377 0.00189 0.00566 0.02612 D16 -3.10077 -0.00001 0.00367 0.00168 0.00533 -3.09543 D17 0.02046 -0.00001 0.00377 0.00189 0.00566 0.02612 D18 -0.98724 0.00001 0.00356 0.00164 0.00520 -0.98204 D19 2.13399 0.00000 0.00367 0.00186 0.00552 2.13952 D20 1.01087 0.00001 0.00357 0.00168 0.00524 1.01612 D21 -2.15108 0.00000 0.00367 0.00190 0.00556 -2.14552 D22 1.06015 0.00000 -0.00217 -0.00074 -0.00292 1.05722 D23 -3.12038 0.00004 -0.00057 0.00062 0.00005 -3.12033 D24 0.03975 0.00001 0.00048 0.00031 0.00078 0.04053 D25 -2.10269 0.00000 -0.00206 -0.00051 -0.00259 -2.10528 D26 -0.00003 0.00004 -0.00046 0.00085 0.00039 0.00035 D27 -3.12309 0.00001 0.00059 0.00053 0.00111 -3.12198 D28 0.03975 0.00001 0.00048 0.00031 0.00078 0.04053 D29 -3.12038 0.00004 -0.00057 0.00062 0.00005 -3.12033 D30 1.06015 0.00000 -0.00217 -0.00074 -0.00292 1.05722 D31 -3.12309 0.00001 0.00059 0.00053 0.00111 -3.12198 D32 -0.00003 0.00004 -0.00046 0.00085 0.00039 0.00035 D33 -2.10269 0.00000 -0.00206 -0.00051 -0.00259 -2.10528 D34 0.83598 -0.00001 -0.00051 -0.00031 -0.00080 0.83518 D35 -2.28793 -0.00004 0.00049 -0.00061 -0.00011 -2.28804 D36 -2.08517 0.00000 0.00346 0.00236 0.00577 -2.07940 D37 2.24430 -0.00001 0.00048 0.00134 0.00188 2.24617 D38 -2.08517 0.00000 0.00346 0.00236 0.00577 -2.07940 D39 2.24430 -0.00001 0.00048 0.00134 0.00188 2.24617 D40 0.83598 -0.00001 -0.00051 -0.00031 -0.00080 0.83518 D41 -2.28793 -0.00004 0.00049 -0.00061 -0.00011 -2.28804 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.018714 0.001800 NO RMS Displacement 0.003978 0.001200 NO Predicted change in Energy=-1.131698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514150 -1.366156 0.105792 2 1 0 -1.134244 -0.775681 -0.724841 3 1 0 -2.595864 -1.269879 0.071991 4 6 0 -0.985960 -0.745110 1.411429 5 1 0 -1.074677 0.335777 1.329256 6 1 0 0.076420 -0.952361 1.505839 7 6 0 -1.688882 -1.160072 2.687621 8 1 0 -1.317900 -0.668823 3.571510 9 6 0 -1.134963 -2.809370 -0.155565 10 1 0 -1.486761 -3.190505 -1.099593 11 6 0 -0.426541 -3.597875 0.624071 12 1 0 -0.062206 -3.285532 1.582550 13 1 0 -0.196819 -4.605684 0.334114 14 6 0 -2.683396 -2.013678 2.804815 15 1 0 -3.125398 -2.224310 3.760218 16 1 0 -3.086454 -2.548281 1.967722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087630 0.000000 3 H 1.086516 1.736522 0.000000 4 C 1.539276 2.141629 2.158997 0.000000 5 H 2.141629 2.336279 2.544181 1.087630 0.000000 6 H 2.158997 2.544181 3.049236 1.086516 1.736522 7 C 2.595928 3.478545 2.770594 1.514911 2.111863 8 H 3.540620 4.301602 3.773737 2.186768 2.469024 9 C 1.514911 2.111863 2.134489 2.595928 3.478545 10 H 2.186768 2.469024 2.508290 3.540620 4.301602 11 C 2.536154 3.207053 3.229601 3.011835 4.048578 12 H 2.823643 3.573887 3.572683 2.708569 3.768704 13 H 3.504574 4.082778 4.117246 4.085019 5.116540 14 C 3.011835 4.048578 2.833589 2.536154 3.207053 15 H 4.085019 5.116540 3.846344 3.504574 4.082778 16 H 2.708569 3.768704 2.338543 2.823643 3.573887 6 7 8 9 10 6 H 0.000000 7 C 2.134489 0.000000 8 H 2.508290 1.077132 0.000000 9 C 2.770594 3.333274 4.301918 0.000000 10 H 3.773737 4.301918 5.310988 1.077132 0.000000 11 C 2.833589 3.434330 4.249854 1.315841 2.064228 12 H 2.338543 2.895657 3.518507 2.097280 3.038466 13 H 3.846344 4.431420 5.218853 2.084861 2.392112 14 C 3.229601 1.315841 2.064228 3.434330 4.249854 15 H 4.117246 2.084861 2.392112 4.431420 5.218853 16 H 3.572683 2.097280 3.038466 2.895657 3.518507 11 12 13 14 15 11 C 0.000000 12 H 1.071905 0.000000 13 H 1.073558 1.821954 0.000000 14 C 3.515498 3.159459 4.359579 0.000000 15 H 4.359579 3.905326 5.097618 1.073558 0.000000 16 H 3.159459 3.136554 3.905326 1.071905 1.821954 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.528095 -0.559874 1.021852 2 1 0 0.484290 -1.063021 1.985110 3 1 0 1.519834 -0.120691 0.957894 4 6 0 -0.528095 0.559874 1.021852 5 1 0 -0.484290 1.063021 1.985110 6 1 0 -1.519834 0.120691 0.957894 7 6 0 -0.384460 1.621687 -0.049071 8 1 0 -1.116302 2.409464 0.014391 9 6 0 0.384460 -1.621687 -0.049071 10 1 0 1.116302 -2.409464 0.014391 11 6 0 -0.528095 -1.676543 -0.995470 12 1 0 -1.272774 -0.916263 -1.123565 13 1 0 -0.552457 -2.488216 -1.697695 14 6 0 0.528095 1.676543 -0.995470 15 1 0 0.552457 2.488216 -1.697695 16 1 0 1.272774 0.916263 -1.123565 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943644 2.5952240 2.1655448 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7548634725 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.687715829 A.U. after 9 cycles Convg = 0.4034D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023110 -0.000042802 -0.000019136 2 1 0.000020106 -0.000001027 -0.000016542 3 1 0.000002243 -0.000005523 0.000012627 4 6 -0.000030538 0.000000164 0.000042422 5 1 -0.000017088 0.000018354 0.000007079 6 1 -0.000005397 -0.000012583 -0.000002738 7 6 0.000017196 -0.000010636 -0.000041085 8 1 -0.000003344 -0.000002771 0.000015670 9 6 -0.000013315 0.000032912 0.000028918 10 1 0.000000220 -0.000015160 -0.000005878 11 6 -0.000134838 -0.000001440 0.000016999 12 1 0.000023707 0.000010396 0.000027224 13 1 0.000060560 0.000026120 -0.000043654 14 6 0.000125864 -0.000050065 0.000011130 15 1 -0.000044690 0.000064970 -0.000006094 16 1 -0.000023796 -0.000010911 -0.000026943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134838 RMS 0.000036575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000047031 RMS 0.000016562 Search for a local minimum. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 DE= -1.50D-06 DEPred=-1.13D-06 R= 1.33D+00 SS= 1.41D+00 RLast= 5.58D-02 DXNew= 5.0454D+00 1.6740D-01 Trust test= 1.33D+00 RLast= 5.58D-02 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00055 0.00247 0.00971 0.01158 0.01631 Eigenvalues --- 0.01880 0.02381 0.03344 0.03584 0.04095 Eigenvalues --- 0.04672 0.05077 0.05472 0.05681 0.07744 Eigenvalues --- 0.09766 0.09879 0.10693 0.11147 0.12556 Eigenvalues --- 0.12965 0.14906 0.15997 0.16482 0.20755 Eigenvalues --- 0.20911 0.26949 0.27997 0.30864 0.35426 Eigenvalues --- 0.35966 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37251 0.37345 0.37514 0.37713 0.48652 Eigenvalues --- 0.51163 0.699921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-7.67649667D-08. DIIS coeffs: 1.43644 -0.58840 0.11929 0.01347 0.01919 Iteration 1 RMS(Cart)= 0.00118299 RMS(Int)= 0.00000610 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000604 ClnCor: largest displacement from symmetrization is 5.63D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05532 0.00002 0.00004 0.00001 0.00005 2.05537 R2 2.05322 0.00000 0.00001 -0.00001 0.00000 2.05322 R3 2.90881 0.00001 0.00005 -0.00002 0.00003 2.90884 R4 2.86277 -0.00005 -0.00011 -0.00001 -0.00012 2.86265 R5 2.05532 0.00002 0.00004 0.00001 0.00005 2.05537 R6 2.05322 0.00000 0.00001 -0.00001 0.00000 2.05322 R7 2.86277 -0.00005 -0.00011 -0.00001 -0.00012 2.86265 R8 2.03548 0.00001 0.00001 0.00002 0.00002 2.03551 R9 2.48658 -0.00003 -0.00005 0.00002 -0.00003 2.48655 R10 2.03548 0.00001 0.00001 0.00002 0.00002 2.03551 R11 2.48658 -0.00003 -0.00005 0.00002 -0.00003 2.48655 R12 2.02561 0.00003 0.00007 -0.00004 0.00003 2.02564 R13 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R14 5.97051 -0.00002 -0.00550 -0.00136 -0.00687 5.96365 R15 5.97051 -0.00002 -0.00550 -0.00136 -0.00687 5.96365 R16 5.92723 0.00001 -0.00917 -0.00102 -0.01018 5.91705 R17 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R18 2.02561 0.00003 0.00007 -0.00004 0.00003 2.02564 A1 1.85031 0.00001 0.00008 0.00005 0.00013 1.85044 A2 1.88482 0.00000 -0.00006 0.00000 -0.00006 1.88476 A3 1.87341 -0.00001 -0.00027 0.00016 -0.00011 1.87330 A4 1.90950 -0.00001 -0.00004 -0.00008 -0.00011 1.90938 A5 1.90524 0.00000 0.00014 -0.00007 0.00006 1.90530 A6 2.03177 0.00001 0.00014 -0.00005 0.00010 2.03187 A7 1.88482 0.00000 -0.00006 0.00000 -0.00006 1.88476 A8 1.90950 -0.00001 -0.00004 -0.00008 -0.00011 1.90938 A9 2.03177 0.00001 0.00014 -0.00005 0.00010 2.03187 A10 1.85031 0.00001 0.00008 0.00005 0.00013 1.85044 A11 1.87341 -0.00001 -0.00027 0.00016 -0.00011 1.87330 A12 1.90524 0.00000 0.00014 -0.00007 0.00006 1.90530 A13 1.98947 0.00001 -0.00004 0.00009 0.00005 1.98952 A14 2.21858 0.00000 -0.00004 0.00004 0.00000 2.21858 A15 2.07497 -0.00001 0.00007 -0.00013 -0.00006 2.07491 A16 1.98947 0.00001 -0.00004 0.00009 0.00005 1.98952 A17 2.21858 0.00000 -0.00004 0.00004 0.00000 2.21858 A18 2.07497 -0.00001 0.00007 -0.00013 -0.00006 2.07491 A19 2.13908 0.00001 -0.00010 0.00010 0.00000 2.13907 A20 2.11498 -0.00001 0.00011 -0.00016 -0.00004 2.11493 A21 1.15890 0.00000 0.00138 0.00021 0.00159 1.16049 A22 2.02898 0.00000 -0.00001 0.00007 0.00006 2.02904 A23 2.22292 0.00003 0.00072 0.00029 0.00102 2.22394 A24 1.75304 -0.00001 0.00179 -0.00014 0.00166 1.75469 A25 1.15890 0.00000 0.00138 0.00021 0.00159 1.16049 A26 2.11498 -0.00001 0.00011 -0.00016 -0.00004 2.11493 A27 2.13908 0.00001 -0.00010 0.00010 0.00000 2.13907 A28 2.22292 0.00003 0.00072 0.00029 0.00102 2.22394 A29 2.02898 0.00000 -0.00001 0.00007 0.00006 2.02904 A30 1.75304 -0.00001 0.00179 -0.00014 0.00166 1.75469 D1 0.74630 0.00001 0.00020 0.00000 0.00019 0.74649 D2 -1.26010 0.00000 0.00016 -0.00002 0.00014 -1.25996 D3 2.85363 0.00001 -0.00011 0.00018 0.00007 2.85369 D4 -1.26010 0.00000 0.00016 -0.00002 0.00014 -1.25996 D5 3.01669 -0.00001 0.00011 -0.00004 0.00008 3.01677 D6 0.84723 0.00000 -0.00015 0.00016 0.00001 0.84724 D7 2.85363 0.00001 -0.00011 0.00018 0.00007 2.85369 D8 0.84723 0.00000 -0.00015 0.00016 0.00001 0.84724 D9 -1.32223 0.00000 -0.00042 0.00037 -0.00006 -1.32229 D10 -0.98204 0.00000 0.00139 0.00041 0.00180 -0.98023 D11 2.13952 -0.00001 0.00122 0.00019 0.00140 2.14092 D12 1.01612 0.00001 0.00141 0.00051 0.00192 1.01804 D13 -2.14552 0.00000 0.00124 0.00029 0.00152 -2.14399 D14 -3.09543 0.00000 0.00158 0.00031 0.00190 -3.09353 D15 0.02612 -0.00001 0.00141 0.00009 0.00150 0.02762 D16 -3.09543 0.00000 0.00158 0.00031 0.00190 -3.09353 D17 0.02612 -0.00001 0.00141 0.00009 0.00150 0.02762 D18 -0.98204 0.00000 0.00139 0.00041 0.00180 -0.98023 D19 2.13952 -0.00001 0.00122 0.00019 0.00140 2.14092 D20 1.01612 0.00001 0.00141 0.00051 0.00192 1.01804 D21 -2.14552 0.00000 0.00124 0.00029 0.00152 -2.14399 D22 1.05722 0.00000 -0.00085 0.00008 -0.00076 1.05646 D23 -3.12033 0.00004 0.00062 0.00054 0.00116 -3.11917 D24 0.04053 -0.00001 0.00063 -0.00025 0.00038 0.04091 D25 -2.10528 -0.00001 -0.00103 -0.00015 -0.00118 -2.10646 D26 0.00035 0.00003 0.00044 0.00031 0.00074 0.00110 D27 -3.12198 -0.00001 0.00045 -0.00048 -0.00003 -3.12201 D28 0.04053 -0.00001 0.00063 -0.00025 0.00038 0.04091 D29 -3.12033 0.00004 0.00062 0.00054 0.00116 -3.11917 D30 1.05722 0.00000 -0.00085 0.00008 -0.00076 1.05646 D31 -3.12198 -0.00001 0.00045 -0.00048 -0.00003 -3.12201 D32 0.00035 0.00003 0.00044 0.00031 0.00074 0.00110 D33 -2.10528 -0.00001 -0.00103 -0.00015 -0.00118 -2.10646 D34 0.83518 0.00000 -0.00078 0.00034 -0.00042 0.83476 D35 -2.28804 -0.00004 -0.00077 -0.00041 -0.00116 -2.28920 D36 -2.07940 0.00000 0.00190 0.00009 0.00199 -2.07741 D37 2.24617 0.00001 0.00097 0.00020 0.00118 2.24735 D38 -2.07940 0.00000 0.00190 0.00009 0.00199 -2.07741 D39 2.24617 0.00001 0.00097 0.00020 0.00118 2.24735 D40 0.83518 0.00000 -0.00078 0.00034 -0.00042 0.83476 D41 -2.28804 -0.00004 -0.00077 -0.00041 -0.00116 -2.28920 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005469 0.001800 NO RMS Displacement 0.001183 0.001200 YES Predicted change in Energy=-2.101013D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514142 -1.365996 0.105702 2 1 0 -1.134124 -0.775526 -0.724915 3 1 0 -2.595852 -1.269615 0.072013 4 6 0 -0.985913 -0.744954 1.411346 5 1 0 -1.074740 0.335947 1.329152 6 1 0 0.076475 -0.952243 1.505607 7 6 0 -1.688713 -1.159773 2.687576 8 1 0 -1.318912 -0.667124 3.571196 9 6 0 -1.135039 -2.809138 -0.155811 10 1 0 -1.485304 -3.189653 -1.100672 11 6 0 -0.427926 -3.598215 0.624409 12 1 0 -0.065100 -3.286545 1.583696 13 1 0 -0.197233 -4.605613 0.333779 14 6 0 -2.682212 -2.014490 2.805107 15 1 0 -3.124935 -2.224107 3.760404 16 1 0 -3.084122 -2.550494 1.968338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087655 0.000000 3 H 1.086518 1.736625 0.000000 4 C 1.539294 2.141615 2.158932 0.000000 5 H 2.141615 2.336255 2.544014 1.087655 0.000000 6 H 2.158932 2.544014 3.049138 1.086518 1.736625 7 C 2.595973 3.478550 2.770584 1.514849 2.111743 8 H 3.540648 4.301449 3.773308 2.186755 2.468306 9 C 1.514849 2.111743 2.134481 2.595973 3.478550 10 H 2.186755 2.468306 2.508995 3.540648 4.301449 11 C 2.536084 3.207330 3.229151 3.011929 4.048785 12 H 2.823596 3.574593 3.571819 2.708742 3.769166 13 H 3.504480 4.082666 4.117131 4.085077 5.116620 14 C 3.011929 4.048785 2.834095 2.536084 3.207330 15 H 4.085077 5.116620 3.846454 3.504480 4.082666 16 H 2.708742 3.769166 2.339894 2.823596 3.574593 6 7 8 9 10 6 H 0.000000 7 C 2.134481 0.000000 8 H 2.508995 1.077145 0.000000 9 C 2.770584 3.333438 4.302629 0.000000 10 H 3.773308 4.302629 5.311986 1.077145 0.000000 11 C 2.834095 3.433983 4.250730 1.315824 2.064189 12 H 2.339894 2.894448 3.519029 2.097277 3.038454 13 H 3.846454 4.431556 5.220223 2.084826 2.392011 14 C 3.229151 1.315824 2.064189 3.433983 4.250730 15 H 4.117131 2.084826 2.392011 4.431556 5.220223 16 H 3.571819 2.097277 3.038454 2.894448 3.519029 11 12 13 14 15 11 C 0.000000 12 H 1.071920 0.000000 13 H 1.073562 1.822002 0.000000 14 C 3.513606 3.155826 4.358497 0.000000 15 H 4.358497 3.902489 5.097525 1.073562 0.000000 16 H 3.155826 3.131168 3.902489 1.071920 1.822002 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527823 -0.560142 1.022073 2 1 0 0.483649 -1.063300 1.985335 3 1 0 1.519733 -0.121338 0.958153 4 6 0 -0.527823 0.560142 1.022073 5 1 0 -0.483649 1.063300 1.985335 6 1 0 -1.519733 0.121338 0.958153 7 6 0 -0.383771 1.621935 -0.048727 8 1 0 -1.114110 2.411029 0.015899 9 6 0 0.383771 -1.621935 -0.048727 10 1 0 1.114110 -2.411029 0.015899 11 6 0 -0.527823 -1.675637 -0.996096 12 1 0 -1.271020 -0.914090 -1.125386 13 1 0 -0.553242 -2.487994 -1.697499 14 6 0 0.527823 1.675637 -0.996096 15 1 0 0.553242 2.487994 -1.697499 16 1 0 1.271020 0.914090 -1.125386 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2941221 2.5963618 2.1654544 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7624055465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.687716126 A.U. after 8 cycles Convg = 0.9045D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013426 -0.000020594 -0.000007345 2 1 0.000003902 -0.000007666 -0.000000859 3 1 -0.000003316 0.000000351 0.000000282 4 6 0.000008463 -0.000007889 0.000022901 5 1 -0.000005611 -0.000002144 0.000006217 6 1 0.000003216 -0.000000924 0.000000031 7 6 -0.000002827 0.000015137 -0.000017524 8 1 -0.000000994 -0.000002168 0.000004050 9 6 0.000009177 0.000021315 -0.000002384 10 1 -0.000000200 -0.000004686 -0.000000306 11 6 -0.000061063 -0.000003361 0.000013428 12 1 0.000022653 0.000007786 0.000013790 13 1 0.000020203 0.000010868 -0.000016299 14 6 0.000055468 -0.000028752 0.000004110 15 1 -0.000014095 0.000024189 -0.000002847 16 1 -0.000021551 -0.000001462 -0.000017244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061063 RMS 0.000016816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000023333 RMS 0.000007505 Search for a local minimum. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 DE= -2.97D-07 DEPred=-2.10D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.63D-02 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00057 0.00251 0.00971 0.01139 0.01631 Eigenvalues --- 0.01872 0.02442 0.03344 0.03570 0.03735 Eigenvalues --- 0.04092 0.05078 0.05402 0.05470 0.07601 Eigenvalues --- 0.09760 0.09878 0.10783 0.11141 0.12556 Eigenvalues --- 0.12962 0.14913 0.15997 0.16428 0.20747 Eigenvalues --- 0.20918 0.26953 0.27814 0.30359 0.35415 Eigenvalues --- 0.35585 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37239 0.37395 0.37471 0.37608 0.48654 Eigenvalues --- 0.51160 0.696531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.61499986D-08. DIIS coeffs: 1.41447 -0.44925 -0.05480 0.10280 -0.01322 Iteration 1 RMS(Cart)= 0.00013263 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000119 ClnCor: largest displacement from symmetrization is 5.41D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05537 0.00000 0.00002 -0.00003 0.00000 2.05537 R2 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323 R3 2.90884 0.00001 0.00000 0.00002 0.00003 2.90887 R4 2.86265 -0.00002 -0.00011 0.00002 -0.00010 2.86255 R5 2.05537 0.00000 0.00002 -0.00003 0.00000 2.05537 R6 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323 R7 2.86265 -0.00002 -0.00011 0.00002 -0.00010 2.86255 R8 2.03551 0.00000 0.00002 -0.00001 0.00001 2.03551 R9 2.48655 -0.00001 -0.00002 0.00001 -0.00001 2.48654 R10 2.03551 0.00000 0.00002 -0.00001 0.00001 2.03551 R11 2.48655 -0.00001 -0.00002 0.00001 -0.00001 2.48654 R12 2.02564 0.00002 0.00003 0.00001 0.00005 2.02568 R13 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R14 5.96365 -0.00001 -0.00043 -0.00013 -0.00056 5.96309 R15 5.96365 -0.00001 -0.00043 -0.00013 -0.00056 5.96309 R16 5.91705 0.00001 -0.00033 -0.00007 -0.00041 5.91664 R17 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R18 2.02564 0.00002 0.00003 0.00001 0.00005 2.02568 A1 1.85044 0.00000 0.00007 -0.00003 0.00004 1.85047 A2 1.88476 0.00000 0.00003 -0.00003 0.00000 1.88476 A3 1.87330 -0.00001 -0.00006 -0.00003 -0.00009 1.87321 A4 1.90938 0.00000 0.00000 0.00003 0.00003 1.90941 A5 1.90530 0.00000 -0.00001 0.00012 0.00011 1.90541 A6 2.03187 0.00000 -0.00001 -0.00006 -0.00008 2.03180 A7 1.88476 0.00000 0.00003 -0.00003 0.00000 1.88476 A8 1.90938 0.00000 0.00000 0.00003 0.00003 1.90941 A9 2.03187 0.00000 -0.00001 -0.00006 -0.00008 2.03180 A10 1.85044 0.00000 0.00007 -0.00003 0.00004 1.85047 A11 1.87330 -0.00001 -0.00006 -0.00003 -0.00009 1.87321 A12 1.90530 0.00000 -0.00001 0.00012 0.00011 1.90541 A13 1.98952 0.00001 0.00003 0.00002 0.00005 1.98957 A14 2.21858 0.00000 0.00000 -0.00001 -0.00001 2.21857 A15 2.07491 0.00000 -0.00003 -0.00001 -0.00004 2.07487 A16 1.98952 0.00001 0.00003 0.00002 0.00005 1.98957 A17 2.21858 0.00000 0.00000 -0.00001 -0.00001 2.21857 A18 2.07491 0.00000 -0.00003 -0.00001 -0.00004 2.07487 A19 2.13907 0.00000 0.00007 0.00001 0.00008 2.13915 A20 2.11493 -0.00001 -0.00011 0.00003 -0.00009 2.11485 A21 1.16049 0.00000 0.00003 0.00004 0.00007 1.16056 A22 2.02904 0.00000 0.00005 -0.00004 0.00002 2.02906 A23 2.22394 0.00001 0.00030 0.00010 0.00040 2.22434 A24 1.75469 -0.00001 -0.00004 -0.00002 -0.00006 1.75463 A25 1.16049 0.00000 0.00003 0.00004 0.00007 1.16056 A26 2.11493 -0.00001 -0.00011 0.00003 -0.00009 2.11485 A27 2.13907 0.00000 0.00007 0.00001 0.00008 2.13915 A28 2.22394 0.00001 0.00030 0.00010 0.00040 2.22434 A29 2.02904 0.00000 0.00005 -0.00004 0.00002 2.02906 A30 1.75469 -0.00001 -0.00004 -0.00002 -0.00006 1.75463 D1 0.74649 0.00001 0.00022 -0.00003 0.00020 0.74669 D2 -1.25996 0.00000 0.00013 0.00001 0.00014 -1.25982 D3 2.85369 0.00000 0.00016 -0.00013 0.00003 2.85372 D4 -1.25996 0.00000 0.00013 0.00001 0.00014 -1.25982 D5 3.01677 0.00000 0.00003 0.00005 0.00008 3.01685 D6 0.84724 -0.00001 0.00006 -0.00009 -0.00003 0.84721 D7 2.85369 0.00000 0.00016 -0.00013 0.00003 2.85372 D8 0.84724 -0.00001 0.00006 -0.00009 -0.00003 0.84721 D9 -1.32229 -0.00001 0.00010 -0.00024 -0.00014 -1.32242 D10 -0.98023 0.00000 0.00010 0.00002 0.00011 -0.98012 D11 2.14092 0.00000 -0.00005 0.00014 0.00009 2.14101 D12 1.01804 0.00000 0.00014 0.00002 0.00016 1.01820 D13 -2.14399 0.00000 0.00000 0.00014 0.00014 -2.14385 D14 -3.09353 0.00000 0.00011 0.00012 0.00023 -3.09330 D15 0.02762 0.00000 -0.00003 0.00024 0.00021 0.02783 D16 -3.09353 0.00000 0.00011 0.00012 0.00023 -3.09330 D17 0.02762 0.00000 -0.00003 0.00024 0.00021 0.02783 D18 -0.98023 0.00000 0.00010 0.00002 0.00011 -0.98012 D19 2.14092 0.00000 -0.00005 0.00014 0.00009 2.14101 D20 1.01804 0.00000 0.00014 0.00002 0.00016 1.01820 D21 -2.14399 0.00000 0.00000 0.00014 0.00014 -2.14385 D22 1.05646 0.00000 0.00007 -0.00012 -0.00005 1.05641 D23 -3.11917 0.00001 0.00045 0.00001 0.00047 -3.11870 D24 0.04091 -0.00001 0.00005 -0.00018 -0.00013 0.04078 D25 -2.10646 0.00000 -0.00008 0.00001 -0.00007 -2.10653 D26 0.00110 0.00001 0.00030 0.00014 0.00044 0.00154 D27 -3.12201 -0.00001 -0.00010 -0.00006 -0.00015 -3.12216 D28 0.04091 -0.00001 0.00005 -0.00018 -0.00013 0.04078 D29 -3.11917 0.00001 0.00045 0.00001 0.00047 -3.11870 D30 1.05646 0.00000 0.00007 -0.00012 -0.00005 1.05641 D31 -3.12201 -0.00001 -0.00010 -0.00006 -0.00015 -3.12216 D32 0.00110 0.00001 0.00030 0.00014 0.00044 0.00154 D33 -2.10646 0.00000 -0.00008 0.00001 -0.00007 -2.10653 D34 0.83476 0.00000 -0.00001 0.00008 0.00006 0.83482 D35 -2.28920 -0.00002 -0.00040 -0.00011 -0.00051 -2.28971 D36 -2.07741 -0.00001 0.00006 0.00000 0.00007 -2.07734 D37 2.24735 0.00000 0.00024 -0.00005 0.00019 2.24754 D38 -2.07741 -0.00001 0.00006 0.00000 0.00007 -2.07734 D39 2.24735 0.00000 0.00024 -0.00005 0.00019 2.24754 D40 0.83476 0.00000 -0.00001 0.00008 0.00006 0.83482 D41 -2.28920 -0.00002 -0.00040 -0.00011 -0.00051 -2.28971 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000543 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-3.253027D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5393 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5148 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0865 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0771 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3158 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0771 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3158 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0719 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0736 -DE/DX = 0.0 ! ! R14 R(11,16) 3.1558 -DE/DX = 0.0 ! ! R15 R(12,14) 3.1558 -DE/DX = 0.0 ! ! R16 R(12,16) 3.1312 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0736 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0222 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.9887 -DE/DX = 0.0 ! ! A3 A(2,1,9) 107.3322 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3996 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.1659 -DE/DX = 0.0 ! ! A6 A(4,1,9) 116.4176 -DE/DX = 0.0 ! ! A7 A(1,4,5) 107.9887 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.3996 -DE/DX = 0.0 ! ! A9 A(1,4,7) 116.4176 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.0222 -DE/DX = 0.0 ! ! A11 A(5,4,7) 107.3322 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.1659 -DE/DX = 0.0 ! ! A13 A(4,7,8) 113.9911 -DE/DX = 0.0 ! ! A14 A(4,7,14) 127.1152 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.8838 -DE/DX = 0.0 ! ! A16 A(1,9,10) 113.9911 -DE/DX = 0.0 ! ! A17 A(1,9,11) 127.1152 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.8838 -DE/DX = 0.0 ! ! A19 A(9,11,12) 122.5599 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.1768 -DE/DX = 0.0 ! ! A21 A(9,11,16) 66.4911 -DE/DX = 0.0 ! ! A22 A(12,11,13) 116.2555 -DE/DX = 0.0 ! ! A23 A(13,11,16) 127.4223 -DE/DX = 0.0 ! ! A24 A(11,12,14) 100.5366 -DE/DX = 0.0 ! ! A25 A(7,14,12) 66.4911 -DE/DX = 0.0 ! ! A26 A(7,14,15) 121.1768 -DE/DX = 0.0 ! ! A27 A(7,14,16) 122.5599 -DE/DX = 0.0 ! ! A28 A(12,14,15) 127.4223 -DE/DX = 0.0 ! ! A29 A(15,14,16) 116.2555 -DE/DX = 0.0 ! ! A30 A(11,16,14) 100.5366 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 42.7707 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -72.1906 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 163.5046 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -72.1906 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 172.8481 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 48.5434 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 163.5046 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 48.5434 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -75.7614 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -56.1632 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 122.6657 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 58.3294 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -122.8417 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -177.2463 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 1.5826 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -177.2463 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) 1.5826 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -56.1632 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) 122.6657 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 58.3294 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) -122.8417 -DE/DX = 0.0 ! ! D22 D(4,7,14,12) 60.5308 -DE/DX = 0.0 ! ! D23 D(4,7,14,15) -178.7151 -DE/DX = 0.0 ! ! D24 D(4,7,14,16) 2.3441 -DE/DX = 0.0 ! ! D25 D(8,7,14,12) -120.6911 -DE/DX = 0.0 ! ! D26 D(8,7,14,15) 0.0629 -DE/DX = 0.0 ! ! D27 D(8,7,14,16) -178.8779 -DE/DX = 0.0 ! ! D28 D(1,9,11,12) 2.3441 -DE/DX = 0.0 ! ! D29 D(1,9,11,13) -178.7151 -DE/DX = 0.0 ! ! D30 D(1,9,11,16) 60.5308 -DE/DX = 0.0 ! ! D31 D(10,9,11,12) -178.8779 -DE/DX = 0.0 ! ! D32 D(10,9,11,13) 0.0629 -DE/DX = 0.0 ! ! D33 D(10,9,11,16) -120.6911 -DE/DX = 0.0 ! ! D34 D(9,11,12,14) 47.8281 -DE/DX = 0.0 ! ! D35 D(13,11,12,14) -131.1614 -DE/DX = 0.0 ! ! D36 D(9,11,16,14) -119.0268 -DE/DX = 0.0 ! ! D37 D(13,11,16,14) 128.7636 -DE/DX = 0.0 ! ! D38 D(11,12,14,7) -119.0268 -DE/DX = 0.0 ! ! D39 D(11,12,14,15) 128.7636 -DE/DX = 0.0 ! ! D40 D(7,14,16,11) 47.8281 -DE/DX = 0.0 ! ! D41 D(15,14,16,11) -131.1614 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514142 -1.365996 0.105702 2 1 0 -1.134124 -0.775526 -0.724915 3 1 0 -2.595852 -1.269615 0.072013 4 6 0 -0.985913 -0.744954 1.411346 5 1 0 -1.074740 0.335947 1.329152 6 1 0 0.076475 -0.952243 1.505607 7 6 0 -1.688713 -1.159773 2.687576 8 1 0 -1.318912 -0.667124 3.571196 9 6 0 -1.135039 -2.809138 -0.155811 10 1 0 -1.485304 -3.189653 -1.100672 11 6 0 -0.427926 -3.598215 0.624409 12 1 0 -0.065100 -3.286545 1.583696 13 1 0 -0.197233 -4.605613 0.333779 14 6 0 -2.682212 -2.014490 2.805107 15 1 0 -3.124935 -2.224107 3.760404 16 1 0 -3.084122 -2.550494 1.968338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087655 0.000000 3 H 1.086518 1.736625 0.000000 4 C 1.539294 2.141615 2.158932 0.000000 5 H 2.141615 2.336255 2.544014 1.087655 0.000000 6 H 2.158932 2.544014 3.049138 1.086518 1.736625 7 C 2.595973 3.478550 2.770584 1.514849 2.111743 8 H 3.540648 4.301449 3.773308 2.186755 2.468306 9 C 1.514849 2.111743 2.134481 2.595973 3.478550 10 H 2.186755 2.468306 2.508995 3.540648 4.301449 11 C 2.536084 3.207330 3.229151 3.011929 4.048785 12 H 2.823596 3.574593 3.571819 2.708742 3.769166 13 H 3.504480 4.082666 4.117131 4.085077 5.116620 14 C 3.011929 4.048785 2.834095 2.536084 3.207330 15 H 4.085077 5.116620 3.846454 3.504480 4.082666 16 H 2.708742 3.769166 2.339894 2.823596 3.574593 6 7 8 9 10 6 H 0.000000 7 C 2.134481 0.000000 8 H 2.508995 1.077145 0.000000 9 C 2.770584 3.333438 4.302629 0.000000 10 H 3.773308 4.302629 5.311986 1.077145 0.000000 11 C 2.834095 3.433983 4.250730 1.315824 2.064189 12 H 2.339894 2.894448 3.519029 2.097277 3.038454 13 H 3.846454 4.431556 5.220223 2.084826 2.392011 14 C 3.229151 1.315824 2.064189 3.433983 4.250730 15 H 4.117131 2.084826 2.392011 4.431556 5.220223 16 H 3.571819 2.097277 3.038454 2.894448 3.519029 11 12 13 14 15 11 C 0.000000 12 H 1.071920 0.000000 13 H 1.073562 1.822002 0.000000 14 C 3.513606 3.155826 4.358497 0.000000 15 H 4.358497 3.902489 5.097525 1.073562 0.000000 16 H 3.155826 3.131168 3.902489 1.071920 1.822002 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527823 -0.560142 1.022073 2 1 0 0.483649 -1.063300 1.985335 3 1 0 1.519733 -0.121338 0.958153 4 6 0 -0.527823 0.560142 1.022073 5 1 0 -0.483649 1.063300 1.985335 6 1 0 -1.519733 0.121338 0.958153 7 6 0 -0.383771 1.621935 -0.048727 8 1 0 -1.114110 2.411029 0.015899 9 6 0 0.383771 -1.621935 -0.048727 10 1 0 1.114110 -2.411029 0.015899 11 6 0 -0.527823 -1.675637 -0.996096 12 1 0 -1.271020 -0.914090 -1.125386 13 1 0 -0.553242 -2.487994 -1.697499 14 6 0 0.527823 1.675637 -0.996096 15 1 0 0.553242 2.487994 -1.697499 16 1 0 1.271020 0.914090 -1.125386 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2941221 2.5963618 2.1654544 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -11.17048 -11.16871 -11.16846 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09938 -1.04288 -0.97396 -0.88533 Alpha occ. eigenvalues -- -0.76332 -0.72000 -0.65808 -0.64874 -0.59783 Alpha occ. eigenvalues -- -0.58971 -0.54561 -0.53765 -0.49746 -0.47442 Alpha occ. eigenvalues -- -0.45867 -0.36993 -0.34768 Alpha virt. eigenvalues -- 0.19445 0.19971 0.26774 0.29716 0.31369 Alpha virt. eigenvalues -- 0.32283 0.34368 0.36162 0.36917 0.38836 Alpha virt. eigenvalues -- 0.39061 0.39235 0.40769 0.51503 0.52364 Alpha virt. eigenvalues -- 0.58871 0.64708 0.85309 0.90943 0.91950 Alpha virt. eigenvalues -- 0.94940 0.99227 1.03979 1.05957 1.07816 Alpha virt. eigenvalues -- 1.09173 1.09404 1.11295 1.11754 1.15047 Alpha virt. eigenvalues -- 1.19446 1.21595 1.33703 1.33742 1.36436 Alpha virt. eigenvalues -- 1.37468 1.38146 1.40895 1.42915 1.43969 Alpha virt. eigenvalues -- 1.44885 1.48456 1.51471 1.63177 1.65934 Alpha virt. eigenvalues -- 1.70904 1.78134 1.99483 2.04427 2.26747 Alpha virt. eigenvalues -- 2.65523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429584 0.390262 0.382909 0.257367 -0.041966 -0.042177 2 H 0.390262 0.506699 -0.028481 -0.041966 -0.003292 -0.001063 3 H 0.382909 -0.028481 0.509679 -0.042177 -0.001063 0.003379 4 C 0.257367 -0.041966 -0.042177 5.429584 0.390262 0.382909 5 H -0.041966 -0.003292 -0.001063 0.390262 0.506699 -0.028481 6 H -0.042177 -0.001063 0.003379 0.382909 -0.028481 0.509679 7 C -0.072109 0.003273 -0.002279 0.268286 -0.050657 -0.048617 8 H 0.002273 -0.000028 0.000023 -0.042427 -0.000821 -0.000361 9 C 0.268286 -0.050657 -0.048617 -0.072109 0.003273 -0.002279 10 H -0.042427 -0.000821 -0.000361 0.002273 -0.000028 0.000023 11 C -0.069803 0.001056 0.000874 -0.003152 -0.000034 0.002151 12 H -0.002900 0.000025 0.000042 -0.001316 0.000093 0.000036 13 H 0.002537 -0.000058 -0.000053 0.000014 0.000000 -0.000044 14 C -0.003152 -0.000034 0.002151 -0.069803 0.001056 0.000874 15 H 0.000014 0.000000 -0.000044 0.002537 -0.000058 -0.000053 16 H -0.001316 0.000093 0.000036 -0.002900 0.000025 0.000042 7 8 9 10 11 12 1 C -0.072109 0.002273 0.268286 -0.042427 -0.069803 -0.002900 2 H 0.003273 -0.000028 -0.050657 -0.000821 0.001056 0.000025 3 H -0.002279 0.000023 -0.048617 -0.000361 0.000874 0.000042 4 C 0.268286 -0.042427 -0.072109 0.002273 -0.003152 -0.001316 5 H -0.050657 -0.000821 0.003273 -0.000028 -0.000034 0.000093 6 H -0.048617 -0.000361 -0.002279 0.000023 0.002151 0.000036 7 C 5.255843 0.403806 0.003948 -0.000068 -0.001532 0.001308 8 H 0.403806 0.465902 -0.000068 0.000000 0.000024 0.000027 9 C 0.003948 -0.000068 5.255843 0.403806 0.548276 -0.049634 10 H -0.000068 0.000000 0.403806 0.465902 -0.044974 0.002265 11 C -0.001532 0.000024 0.548276 -0.044974 5.202862 0.396639 12 H 0.001308 0.000027 -0.049634 0.002265 0.396639 0.455056 13 H 0.000007 0.000000 -0.052352 -0.002727 0.397004 -0.021467 14 C 0.548276 -0.044974 -0.001532 0.000024 -0.002600 0.001271 15 H -0.052352 -0.002727 0.000007 0.000000 0.000034 0.000010 16 H -0.049634 0.002265 0.001308 0.000027 0.001271 0.000022 13 14 15 16 1 C 0.002537 -0.003152 0.000014 -0.001316 2 H -0.000058 -0.000034 0.000000 0.000093 3 H -0.000053 0.002151 -0.000044 0.000036 4 C 0.000014 -0.069803 0.002537 -0.002900 5 H 0.000000 0.001056 -0.000058 0.000025 6 H -0.000044 0.000874 -0.000053 0.000042 7 C 0.000007 0.548276 -0.052352 -0.049634 8 H 0.000000 -0.044974 -0.002727 0.002265 9 C -0.052352 -0.001532 0.000007 0.001308 10 H -0.002727 0.000024 0.000000 0.000027 11 C 0.397004 -0.002600 0.000034 0.001271 12 H -0.021467 0.001271 0.000010 0.000022 13 H 0.468709 0.000034 0.000000 0.000010 14 C 0.000034 5.202862 0.397004 0.396639 15 H 0.000000 0.397004 0.468709 -0.021467 16 H 0.000010 0.396639 -0.021467 0.455056 Mulliken atomic charges: 1 1 C -0.457380 2 H 0.224992 3 H 0.223983 4 C -0.457380 5 H 0.224992 6 H 0.223983 7 C -0.207498 8 H 0.217087 9 C -0.207498 10 H 0.217087 11 C -0.428095 12 H 0.218524 13 H 0.208387 14 C -0.428095 15 H 0.208387 16 H 0.218524 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008404 4 C -0.008404 7 C 0.009589 9 C 0.009589 11 C -0.001184 14 C -0.001184 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 655.0173 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4550 Tot= 0.4550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3828 YY= -38.8147 ZZ= -38.4467 XY= -2.1495 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1653 YY= -0.2666 ZZ= 0.1013 XY= -2.1495 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3545 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3716 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.1767 XYZ= -3.1843 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.2963 YYYY= -517.6318 ZZZZ= -243.2329 XXXY= 0.4139 XXXZ= 0.0000 YYYX= -14.6743 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -110.2481 XXZZ= -63.7010 YYZZ= -117.1835 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.7834 N-N= 2.237624055465D+02 E-N=-9.857824392683D+02 KE= 2.312699535718D+02 Symmetry A KE= 1.167386909209D+02 Symmetry B KE= 1.145312626510D+02 1|1|UNPC-CH-LAPTOP-01|FOpt|RHF|3-21G|C6H10|KMT07|13-Feb-2010|0||# opt hf/3-21g geom=connectivity||khaiming_react_gauche_try||0,1|C,-1.514141 5729,-1.3659959745,0.1057022935|H,-1.134124417,-0.7755256912,-0.724914 848|H,-2.5958517248,-1.2696152982,0.0720133822|C,-0.9859127326,-0.7449 539225,1.4113462617|H,-1.0747399055,0.3359470252,1.3291519514|H,0.0764 746578,-0.952243316,1.5056074416|C,-1.6887132707,-1.1597732626,2.68757 6446|H,-1.3189118992,-0.6671237678,3.5711962036|C,-1.1350391879,-2.809 1381434,-0.1558110458|H,-1.4853042768,-3.1896533531,-1.1006724101|C,-0 .4279261953,-3.5982149218,0.6244088364|H,-0.0651001549,-3.2865447485,1 .583696284|H,-0.1972333171,-4.6056126724,0.3337788069|C,-2.6822116802, -2.0144904833,2.8051068416|H,-3.124935495,-2.2241071499,3.7604035091|H ,-3.0841215629,-2.5504939564,1.968337959||Version=IA32W-G09RevA.02|Sta te=1-A|HF=-231.6877161|RMSD=9.045e-009|RMSF=1.682e-005|Dipole=0.027058 3,0.1553093,-0.0848214|Quadrupole=-1.0488006,0.1115472,0.9372534,0.731 8108,0.9813542,0.2997606|PG=C02 [X(C6H10)]||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 5 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 13 16:42:17 2010.